Material:

Fe7Mo6

ID:

MMD-1237

Explore database:

Compounds with the same formula: Fe7Mo6 (1 entry found)
Compounds with the same elements: Fe-Mo (7 entries found)

Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

trigonal

Space group number

166

Hermann-Mauguin

R-3m

Hall

-R 3 2"

Point group

-3m

Structure data:

Normalized formula

Fe7Mo6

The number of formula units per unit cell

3

The total number of atoms per unit cell

39

The number of inequivalent sites per unit cell

5

Structure search

MP


Lattice parameters:

a (Å)

4.7600

b (Å)

4.7600

c (Å)

25.5234

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

500.828

Density (g/cm3)

9.614

Crystal structure visualization:


Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-9.5 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe7Mo6

1 entry found

Compounds with the same elements: Fe-Mo

7 entries found


Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

19.86 μB/cell

Averaged magnetic moment

0.51 μB/atom

Magnetic polarization, Js = μ0Ms

0.46 T (= 366.1 emu/cm3)

LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.36 MJ/m3 (= -1.14 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

1.46


Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 18h 0.834128 0.165872 0.257391 1.02 . .
2 Fe 18h 0.834128 0.668257 0.257391 1.02 . .
3 Fe 18h 0.832538 0.665076 0.075943 1.02 . .
4 Fe 18h 0.334924 0.167462 0.075943 1.02 . .
5 Fe 18h 0.000000 0.000000 0.000000 1.32 . .
6 Fe 18h 0.331743 0.165872 0.257391 1.02 . .
7 Fe 18h 0.832538 0.167462 0.075943 1.02 . .
8 Fe 18h 0.500795 0.499205 0.590724 1.02 . .
9 Fe 18h 0.500795 0.001590 0.590724 1.02 . .
10 Fe 18h 0.499205 0.998410 0.409276 1.02 . .
11 Fe 18h 0.001590 0.500795 0.409276 1.02 . .
12 Fe 18h 0.666667 0.333333 0.333333 1.32 . .
13 Fe 18h 0.998410 0.499205 0.590724 1.02 . .
14 Fe 18h 0.499205 0.500795 0.409276 1.02 . .
15 Fe 18h 0.167462 0.832538 0.924057 1.02 . .
16 Fe 18h 0.167462 0.334924 0.924057 1.02 . .
17 Fe 18h 0.165872 0.331743 0.742609 1.02 . .
18 Fe 18h 0.668257 0.834128 0.742609 1.02 . .
19 Fe 3a 0.333333 0.666667 0.666667 1.32 . .
20 Fe 3a 0.665076 0.832538 0.924057 1.02 . .
21 Fe 3a 0.165872 0.834128 0.742609 1.02 . .
22 Mo 6c 0.333333 0.666667 0.013225 -0.06 . .
23 Mo 6c 0.000000 0.000000 0.165891 -0.07 . .
24 Mo 6c 0.333333 0.666667 0.215974 -0.15 . .
25 Mo 6c 0.333333 0.666667 0.320109 -0.06 . .
26 Mo 6c 0.333333 0.666667 0.117360 -0.15 . .
27 Mo 6c 0.666667 0.333333 0.167442 -0.07 . .
28 Mo 6c 0.000000 0.000000 0.346558 -0.06 . .
29 Mo 6c 0.666667 0.333333 0.499224 -0.07 . .
30 Mo 6c 0.000000 0.000000 0.549307 -0.15 . .
31 Mo 6c 0.000000 0.000000 0.653442 -0.06 . .
32 Mo 6c 0.000000 0.000000 0.450693 -0.15 . .
33 Mo 6c 0.333333 0.666667 0.500776 -0.07 . .
34 Mo 6c 0.666667 0.333333 0.679891 -0.06 . .
35 Mo 6c 0.333333 0.666667 0.832558 -0.07 . .
36 Mo 6c 0.666667 0.333333 0.882640 -0.15 . .
37 Mo 6c 0.666667 0.333333 0.986775 -0.06 . .
38 Mo 6c 0.666667 0.333333 0.784026 -0.15 . .
39 Mo 6c 0.000000 0.000000 0.834109 -0.07 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Fe 18h 2 Fe 18h 2.37 .
1 Fe 18h 3 Fe 18h 5.21 .
1 Fe 18h 4 Fe 18h 5.21 .
1 Fe 18h 5 Fe 18h 6.71 .
1 Fe 18h 6 Fe 18h 2.37 .
1 Fe 18h 7 Fe 18h 4.63 .
1 Fe 18h 8 Fe 18h 8.94 .
1 Fe 18h 9 Fe 18h 8.62 .
1 Fe 18h 10 Fe 18h 4.12 .
1 Fe 18h 11 Fe 18h 4.12 .
1 Fe 18h 12 Fe 18h 2.38 .
1 Fe 18h 13 Fe 18h 8.62 .
1 Fe 18h 14 Fe 18h 4.75 .
1 Fe 18h 15 Fe 18h 8.94 .
1 Fe 18h 16 Fe 18h 8.62 .
1 Fe 18h 17 Fe 18h 12.46 .
1 Fe 18h 18 Fe 18h 12.46 .
1 Fe 18h 19 Fe 3a 10.71 .
1 Fe 18h 20 Fe 3a 8.62 .
1 Fe 18h 21 Fe 3a 12.68 .
1 Fe 18h 22 Mo 6c 6.67 .
1 Fe 18h 23 Mo 6c 2.71 .
1 Fe 18h 24 Mo 6c 2.60 .
1 Fe 18h 25 Mo 6c 2.87 .
1 Fe 18h 26 Mo 6c 4.29 .
1 Fe 18h 27 Mo 6c 2.68 .
1 Fe 18h 28 Mo 6c 2.66 .
1 Fe 18h 29 Mo 6c 6.32 .
1 Fe 18h 30 Mo 6c 7.58 .
1 Fe 18h 31 Mo 6c 10.20 .
1 Fe 18h 32 Mo 6c 5.12 .
1 Fe 18h 33 Mo 6c 6.65 .
1 Fe 18h 34 Mo 6c 10.87 .
1 Fe 18h 35 Mo 6c 11.10 .
1 Fe 18h 36 Mo 6c 9.66 .
1 Fe 18h 37 Mo 6c 7.04 .
1 Fe 18h 38 Mo 6c 12.16 .
1 Fe 18h 39 Mo 6c 10.89 .
2 Fe 18h 3 Fe 18h 4.63 .
2 Fe 18h 4 Fe 18h 5.21 .
2 Fe 18h 5 Fe 18h 6.71 .
2 Fe 18h 6 Fe 18h 2.37 .
2 Fe 18h 7 Fe 18h 5.21 .
2 Fe 18h 8 Fe 18h 8.62 .
2 Fe 18h 9 Fe 18h 8.94 .
2 Fe 18h 10 Fe 18h 4.75 .
2 Fe 18h 11 Fe 18h 4.12 .
2 Fe 18h 12 Fe 18h 2.38 .
2 Fe 18h 13 Fe 18h 8.62 .
2 Fe 18h 14 Fe 18h 4.12 .
2 Fe 18h 15 Fe 18h 8.62 .
2 Fe 18h 16 Fe 18h 8.94 .
2 Fe 18h 17 Fe 18h 12.68 .
2 Fe 18h 18 Fe 18h 12.46 .
2 Fe 18h 19 Fe 3a 10.71 .
2 Fe 18h 20 Fe 3a 8.62 .
2 Fe 18h 21 Fe 3a 12.46 .
2 Fe 18h 22 Mo 6c 6.67 .
2 Fe 18h 23 Mo 6c 2.71 .
2 Fe 18h 24 Mo 6c 2.60 .
2 Fe 18h 25 Mo 6c 2.87 .
2 Fe 18h 26 Mo 6c 4.29 .
2 Fe 18h 27 Mo 6c 2.68 .
2 Fe 18h 28 Mo 6c 2.66 .
2 Fe 18h 29 Mo 6c 6.32 .
2 Fe 18h 30 Mo 6c 7.58 .
2 Fe 18h 31 Mo 6c 10.20 .
2 Fe 18h 32 Mo 6c 5.12 .
2 Fe 18h 33 Mo 6c 6.65 .
2 Fe 18h 34 Mo 6c 10.87 .
2 Fe 18h 35 Mo 6c 11.10 .
2 Fe 18h 36 Mo 6c 9.66 .
2 Fe 18h 37 Mo 6c 7.04 .
2 Fe 18h 38 Mo 6c 12.16 .
2 Fe 18h 39 Mo 6c 10.89 .
3 Fe 18h 4 Fe 18h 2.37 .
3 Fe 18h 5 Fe 18h 2.38 .
3 Fe 18h 6 Fe 18h 5.21 .
3 Fe 18h 7 Fe 18h 2.37 .
3 Fe 18h 8 Fe 18h 12.46 .
3 Fe 18h 9 Fe 18h 12.68 .
3 Fe 18h 10 Fe 18h 8.94 .
3 Fe 18h 11 Fe 18h 8.62 .
3 Fe 18h 12 Fe 18h 6.71 .
3 Fe 18h 13 Fe 18h 12.46 .
3 Fe 18h 14 Fe 18h 8.62 .
3 Fe 18h 15 Fe 18h 4.12 .
3 Fe 18h 16 Fe 18h 4.75 .
3 Fe 18h 17 Fe 18h 8.94 .
3 Fe 18h 18 Fe 18h 8.62 .
3 Fe 18h 19 Fe 3a 10.71 .
3 Fe 18h 20 Fe 3a 4.12 .
3 Fe 18h 21 Fe 3a 8.62 .
3 Fe 18h 22 Mo 6c 2.87 .
3 Fe 18h 23 Mo 6c 2.68 .
3 Fe 18h 24 Mo 6c 4.29 .
3 Fe 18h 25 Mo 6c 6.67 .
3 Fe 18h 26 Mo 6c 2.60 .
3 Fe 18h 27 Mo 6c 2.71 .
3 Fe 18h 28 Mo 6c 7.04 .
3 Fe 18h 29 Mo 6c 10.89 .
3 Fe 18h 30 Mo 6c 12.16 .
3 Fe 18h 31 Mo 6c 10.87 .
3 Fe 18h 32 Mo 6c 9.66 .
3 Fe 18h 33 Mo 6c 11.10 .
3 Fe 18h 34 Mo 6c 10.20 .
3 Fe 18h 35 Mo 6c 6.65 .
3 Fe 18h 36 Mo 6c 5.12 .
3 Fe 18h 37 Mo 6c 2.66 .
3 Fe 18h 38 Mo 6c 7.58 .
3 Fe 18h 39 Mo 6c 6.32 .
4 Fe 18h 5 Fe 18h 2.38 .
4 Fe 18h 6 Fe 18h 4.63 .
4 Fe 18h 7 Fe 18h 2.37 .
4 Fe 18h 8 Fe 18h 12.46 .
4 Fe 18h 9 Fe 18h 12.46 .
4 Fe 18h 10 Fe 18h 8.62 .
4 Fe 18h 11 Fe 18h 8.94 .
4 Fe 18h 12 Fe 18h 6.71 .
4 Fe 18h 13 Fe 18h 12.68 .
4 Fe 18h 14 Fe 18h 8.62 .
4 Fe 18h 15 Fe 18h 4.12 .
4 Fe 18h 16 Fe 18h 4.12 .
4 Fe 18h 17 Fe 18h 8.62 .
4 Fe 18h 18 Fe 18h 8.94 .
4 Fe 18h 19 Fe 3a 10.71 .
4 Fe 18h 20 Fe 3a 4.75 .
4 Fe 18h 21 Fe 3a 8.62 .
4 Fe 18h 22 Mo 6c 2.87 .
4 Fe 18h 23 Mo 6c 2.68 .
4 Fe 18h 24 Mo 6c 4.29 .
4 Fe 18h 25 Mo 6c 6.67 .
4 Fe 18h 26 Mo 6c 2.60 .
4 Fe 18h 27 Mo 6c 2.71 .
4 Fe 18h 28 Mo 6c 7.04 .
4 Fe 18h 29 Mo 6c 10.89 .
4 Fe 18h 30 Mo 6c 12.16 .
4 Fe 18h 31 Mo 6c 10.87 .
4 Fe 18h 32 Mo 6c 9.66 .
4 Fe 18h 33 Mo 6c 11.10 .
4 Fe 18h 34 Mo 6c 10.20 .
4 Fe 18h 35 Mo 6c 6.65 .
4 Fe 18h 36 Mo 6c 5.12 .
4 Fe 18h 37 Mo 6c 2.66 .
4 Fe 18h 38 Mo 6c 7.58 .
4 Fe 18h 39 Mo 6c 6.32 .
5 Fe 18h 6 Fe 18h 6.71 .
5 Fe 18h 7 Fe 18h 2.38 .
5 Fe 18h 8 Fe 18h 10.71 .
5 Fe 18h 9 Fe 18h 10.71 .
5 Fe 18h 10 Fe 18h 10.71 .
5 Fe 18h 11 Fe 18h 10.71 .
5 Fe 18h 12 Fe 18h 8.94 .
5 Fe 18h 13 Fe 18h 10.71 .
5 Fe 18h 14 Fe 18h 10.71 .
5 Fe 18h 15 Fe 18h 2.38 .
5 Fe 18h 16 Fe 18h 2.38 .
5 Fe 18h 17 Fe 18h 6.71 .
5 Fe 18h 18 Fe 18h 6.71 .
5 Fe 18h 19 Fe 3a 8.94 .
5 Fe 18h 20 Fe 3a 2.38 .
5 Fe 18h 21 Fe 3a 6.71 .
5 Fe 18h 22 Mo 6c 2.77 .
5 Fe 18h 23 Mo 6c 4.23 .
5 Fe 18h 24 Mo 6c 6.16 .
5 Fe 18h 25 Mo 6c 8.62 .
5 Fe 18h 26 Mo 6c 4.07 .
5 Fe 18h 27 Mo 6c 5.08 .
5 Fe 18h 28 Mo 6c 8.85 .
5 Fe 18h 29 Mo 6c 13.03 .
5 Fe 18h 30 Mo 6c 11.50 .
5 Fe 18h 31 Mo 6c 8.85 .
5 Fe 18h 32 Mo 6c 11.50 .
5 Fe 18h 33 Mo 6c 13.03 .
5 Fe 18h 34 Mo 6c 8.62 .
5 Fe 18h 35 Mo 6c 5.08 .
5 Fe 18h 36 Mo 6c 4.07 .
5 Fe 18h 37 Mo 6c 2.77 .
5 Fe 18h 38 Mo 6c 6.16 .
5 Fe 18h 39 Mo 6c 4.23 .
6 Fe 18h 7 Fe 18h 5.21 .
6 Fe 18h 8 Fe 18h 8.62 .
6 Fe 18h 9 Fe 18h 8.62 .
6 Fe 18h 10 Fe 18h 4.12 .
6 Fe 18h 11 Fe 18h 4.75 .
6 Fe 18h 12 Fe 18h 2.38 .
6 Fe 18h 13 Fe 18h 8.94 .
6 Fe 18h 14 Fe 18h 4.12 .
6 Fe 18h 15 Fe 18h 8.62 .
6 Fe 18h 16 Fe 18h 8.62 .
6 Fe 18h 17 Fe 18h 12.46 .
6 Fe 18h 18 Fe 18h 12.68 .
6 Fe 18h 19 Fe 3a 10.71 .
6 Fe 18h 20 Fe 3a 8.94 .
6 Fe 18h 21 Fe 3a 12.46 .
6 Fe 18h 22 Mo 6c 6.67 .
6 Fe 18h 23 Mo 6c 2.71 .
6 Fe 18h 24 Mo 6c 2.60 .
6 Fe 18h 25 Mo 6c 2.87 .
6 Fe 18h 26 Mo 6c 4.29 .
6 Fe 18h 27 Mo 6c 2.68 .
6 Fe 18h 28 Mo 6c 2.66 .
6 Fe 18h 29 Mo 6c 6.32 .
6 Fe 18h 30 Mo 6c 7.58 .
6 Fe 18h 31 Mo 6c 10.20 .
6 Fe 18h 32 Mo 6c 5.12 .
6 Fe 18h 33 Mo 6c 6.65 .
6 Fe 18h 34 Mo 6c 10.87 .
6 Fe 18h 35 Mo 6c 11.10 .
6 Fe 18h 36 Mo 6c 9.66 .
6 Fe 18h 37 Mo 6c 7.04 .
6 Fe 18h 38 Mo 6c 12.16 .
6 Fe 18h 39 Mo 6c 10.89 .
7 Fe 18h 8 Fe 18h 12.68 .
7 Fe 18h 9 Fe 18h 12.46 .
7 Fe 18h 10 Fe 18h 8.62 .
7 Fe 18h 11 Fe 18h 8.62 .
7 Fe 18h 12 Fe 18h 6.71 .
7 Fe 18h 13 Fe 18h 12.46 .
7 Fe 18h 14 Fe 18h 8.94 .
7 Fe 18h 15 Fe 18h 4.75 .
7 Fe 18h 16 Fe 18h 4.12 .
7 Fe 18h 17 Fe 18h 8.62 .
7 Fe 18h 18 Fe 18h 8.62 .
7 Fe 18h 19 Fe 3a 10.71 .
7 Fe 18h 20 Fe 3a 4.12 .
7 Fe 18h 21 Fe 3a 8.94 .
7 Fe 18h 22 Mo 6c 2.87 .
7 Fe 18h 23 Mo 6c 2.68 .
7 Fe 18h 24 Mo 6c 4.29 .
7 Fe 18h 25 Mo 6c 6.67 .
7 Fe 18h 26 Mo 6c 2.60 .
7 Fe 18h 27 Mo 6c 2.71 .
7 Fe 18h 28 Mo 6c 7.04 .
7 Fe 18h 29 Mo 6c 10.89 .
7 Fe 18h 30 Mo 6c 12.16 .
7 Fe 18h 31 Mo 6c 10.87 .
7 Fe 18h 32 Mo 6c 9.66 .
7 Fe 18h 33 Mo 6c 11.10 .
7 Fe 18h 34 Mo 6c 10.20 .
7 Fe 18h 35 Mo 6c 6.65 .
7 Fe 18h 36 Mo 6c 5.12 .
7 Fe 18h 37 Mo 6c 2.66 .
7 Fe 18h 38 Mo 6c 7.58 .
7 Fe 18h 39 Mo 6c 6.32 .
8 Fe 18h 9 Fe 18h 2.37 .
8 Fe 18h 10 Fe 18h 5.21 .
8 Fe 18h 11 Fe 18h 5.21 .
8 Fe 18h 12 Fe 18h 6.71 .
8 Fe 18h 13 Fe 18h 2.37 .
8 Fe 18h 14 Fe 18h 4.63 .
8 Fe 18h 15 Fe 18h 8.94 .
8 Fe 18h 16 Fe 18h 8.62 .
8 Fe 18h 17 Fe 18h 4.12 .
8 Fe 18h 18 Fe 18h 4.12 .
8 Fe 18h 19 Fe 3a 2.38 .
8 Fe 18h 20 Fe 3a 8.62 .
8 Fe 18h 21 Fe 3a 4.75 .
8 Fe 18h 22 Mo 6c 10.87 .
8 Fe 18h 23 Mo 6c 11.10 .
8 Fe 18h 24 Mo 6c 9.66 .
8 Fe 18h 25 Mo 6c 7.04 .
8 Fe 18h 26 Mo 6c 12.16 .
8 Fe 18h 27 Mo 6c 10.89 .
8 Fe 18h 28 Mo 6c 6.67 .
8 Fe 18h 29 Mo 6c 2.71 .
8 Fe 18h 30 Mo 6c 2.60 .
8 Fe 18h 31 Mo 6c 2.87 .
8 Fe 18h 32 Mo 6c 4.29 .
8 Fe 18h 33 Mo 6c 2.68 .
8 Fe 18h 34 Mo 6c 2.66 .
8 Fe 18h 35 Mo 6c 6.32 .
8 Fe 18h 36 Mo 6c 7.58 .
8 Fe 18h 37 Mo 6c 10.20 .
8 Fe 18h 38 Mo 6c 5.12 .
8 Fe 18h 39 Mo 6c 6.65 .
9 Fe 18h 10 Fe 18h 4.63 .
9 Fe 18h 11 Fe 18h 5.21 .
9 Fe 18h 12 Fe 18h 6.71 .
9 Fe 18h 13 Fe 18h 2.37 .
9 Fe 18h 14 Fe 18h 5.21 .
9 Fe 18h 15 Fe 18h 8.62 .
9 Fe 18h 16 Fe 18h 8.94 .
9 Fe 18h 17 Fe 18h 4.75 .
9 Fe 18h 18 Fe 18h 4.12 .
9 Fe 18h 19 Fe 3a 2.38 .
9 Fe 18h 20 Fe 3a 8.62 .
9 Fe 18h 21 Fe 3a 4.12 .
9 Fe 18h 22 Mo 6c 10.87 .
9 Fe 18h 23 Mo 6c 11.10 .
9 Fe 18h 24 Mo 6c 9.66 .
9 Fe 18h 25 Mo 6c 7.04 .
9 Fe 18h 26 Mo 6c 12.16 .
9 Fe 18h 27 Mo 6c 10.89 .
9 Fe 18h 28 Mo 6c 6.67 .
9 Fe 18h 29 Mo 6c 2.71 .
9 Fe 18h 30 Mo 6c 2.60 .
9 Fe 18h 31 Mo 6c 2.87 .
9 Fe 18h 32 Mo 6c 4.29 .
9 Fe 18h 33 Mo 6c 2.68 .
9 Fe 18h 34 Mo 6c 2.66 .
9 Fe 18h 35 Mo 6c 6.32 .
9 Fe 18h 36 Mo 6c 7.58 .
9 Fe 18h 37 Mo 6c 10.20 .
9 Fe 18h 38 Mo 6c 5.12 .
9 Fe 18h 39 Mo 6c 6.65 .
10 Fe 18h 11 Fe 18h 2.37 .
10 Fe 18h 12 Fe 18h 2.38 .
10 Fe 18h 13 Fe 18h 5.21 .
10 Fe 18h 14 Fe 18h 2.37 .
10 Fe 18h 15 Fe 18h 12.46 .
10 Fe 18h 16 Fe 18h 12.68 .
10 Fe 18h 17 Fe 18h 8.94 .
10 Fe 18h 18 Fe 18h 8.62 .
10 Fe 18h 19 Fe 3a 6.71 .
10 Fe 18h 20 Fe 3a 12.46 .
10 Fe 18h 21 Fe 3a 8.62 .
10 Fe 18h 22 Mo 6c 10.20 .
10 Fe 18h 23 Mo 6c 6.65 .
10 Fe 18h 24 Mo 6c 5.12 .
10 Fe 18h 25 Mo 6c 2.66 .
10 Fe 18h 26 Mo 6c 7.58 .
10 Fe 18h 27 Mo 6c 6.32 .
10 Fe 18h 28 Mo 6c 2.87 .
10 Fe 18h 29 Mo 6c 2.68 .
10 Fe 18h 30 Mo 6c 4.29 .
10 Fe 18h 31 Mo 6c 6.67 .
10 Fe 18h 32 Mo 6c 2.60 .
10 Fe 18h 33 Mo 6c 2.71 .
10 Fe 18h 34 Mo 6c 7.04 .
10 Fe 18h 35 Mo 6c 10.89 .
10 Fe 18h 36 Mo 6c 12.16 .
10 Fe 18h 37 Mo 6c 10.87 .
10 Fe 18h 38 Mo 6c 9.66 .
10 Fe 18h 39 Mo 6c 11.10 .
11 Fe 18h 12 Fe 18h 2.38 .
11 Fe 18h 13 Fe 18h 4.63 .
11 Fe 18h 14 Fe 18h 2.37 .
11 Fe 18h 15 Fe 18h 12.46 .
11 Fe 18h 16 Fe 18h 12.46 .
11 Fe 18h 17 Fe 18h 8.62 .
11 Fe 18h 18 Fe 18h 8.94 .
11 Fe 18h 19 Fe 3a 6.71 .
11 Fe 18h 20 Fe 3a 12.68 .
11 Fe 18h 21 Fe 3a 8.62 .
11 Fe 18h 22 Mo 6c 10.20 .
11 Fe 18h 23 Mo 6c 6.65 .
11 Fe 18h 24 Mo 6c 5.12 .
11 Fe 18h 25 Mo 6c 2.66 .
11 Fe 18h 26 Mo 6c 7.58 .
11 Fe 18h 27 Mo 6c 6.32 .
11 Fe 18h 28 Mo 6c 2.87 .
11 Fe 18h 29 Mo 6c 2.68 .
11 Fe 18h 30 Mo 6c 4.29 .
11 Fe 18h 31 Mo 6c 6.67 .
11 Fe 18h 32 Mo 6c 2.60 .
11 Fe 18h 33 Mo 6c 2.71 .
11 Fe 18h 34 Mo 6c 7.04 .
11 Fe 18h 35 Mo 6c 10.89 .
11 Fe 18h 36 Mo 6c 12.16 .
11 Fe 18h 37 Mo 6c 10.87 .
11 Fe 18h 38 Mo 6c 9.66 .
11 Fe 18h 39 Mo 6c 11.10 .
12 Fe 18h 13 Fe 18h 6.71 .
12 Fe 18h 14 Fe 18h 2.38 .
12 Fe 18h 15 Fe 18h 10.71 .
12 Fe 18h 16 Fe 18h 10.71 .
12 Fe 18h 17 Fe 18h 10.71 .
12 Fe 18h 18 Fe 18h 10.71 .
12 Fe 18h 19 Fe 3a 8.94 .
12 Fe 18h 20 Fe 3a 10.71 .
12 Fe 18h 21 Fe 3a 10.71 .
12 Fe 18h 22 Mo 6c 8.62 .
12 Fe 18h 23 Mo 6c 5.08 .
12 Fe 18h 24 Mo 6c 4.07 .
12 Fe 18h 25 Mo 6c 2.77 .
12 Fe 18h 26 Mo 6c 6.16 .
12 Fe 18h 27 Mo 6c 4.23 .
12 Fe 18h 28 Mo 6c 2.77 .
12 Fe 18h 29 Mo 6c 4.23 .
12 Fe 18h 30 Mo 6c 6.16 .
12 Fe 18h 31 Mo 6c 8.62 .
12 Fe 18h 32 Mo 6c 4.07 .
12 Fe 18h 33 Mo 6c 5.08 .
12 Fe 18h 34 Mo 6c 8.85 .
12 Fe 18h 35 Mo 6c 13.03 .
12 Fe 18h 36 Mo 6c 11.50 .
12 Fe 18h 37 Mo 6c 8.85 .
12 Fe 18h 38 Mo 6c 11.50 .
12 Fe 18h 39 Mo 6c 13.03 .
13 Fe 18h 14 Fe 18h 5.21 .
13 Fe 18h 15 Fe 18h 8.62 .
13 Fe 18h 16 Fe 18h 8.62 .
13 Fe 18h 17 Fe 18h 4.12 .
13 Fe 18h 18 Fe 18h 4.75 .
13 Fe 18h 19 Fe 3a 2.38 .
13 Fe 18h 20 Fe 3a 8.94 .
13 Fe 18h 21 Fe 3a 4.12 .
13 Fe 18h 22 Mo 6c 10.87 .
13 Fe 18h 23 Mo 6c 11.10 .
13 Fe 18h 24 Mo 6c 9.66 .
13 Fe 18h 25 Mo 6c 7.04 .
13 Fe 18h 26 Mo 6c 12.16 .
13 Fe 18h 27 Mo 6c 10.89 .
13 Fe 18h 28 Mo 6c 6.67 .
13 Fe 18h 29 Mo 6c 2.71 .
13 Fe 18h 30 Mo 6c 2.60 .
13 Fe 18h 31 Mo 6c 2.87 .
13 Fe 18h 32 Mo 6c 4.29 .
13 Fe 18h 33 Mo 6c 2.68 .
13 Fe 18h 34 Mo 6c 2.66 .
13 Fe 18h 35 Mo 6c 6.32 .
13 Fe 18h 36 Mo 6c 7.58 .
13 Fe 18h 37 Mo 6c 10.20 .
13 Fe 18h 38 Mo 6c 5.12 .
13 Fe 18h 39 Mo 6c 6.65 .
14 Fe 18h 15 Fe 18h 12.68 .
14 Fe 18h 16 Fe 18h 12.46 .
14 Fe 18h 17 Fe 18h 8.62 .
14 Fe 18h 18 Fe 18h 8.62 .
14 Fe 18h 19 Fe 3a 6.71 .
14 Fe 18h 20 Fe 3a 12.46 .
14 Fe 18h 21 Fe 3a 8.94 .
14 Fe 18h 22 Mo 6c 10.20 .
14 Fe 18h 23 Mo 6c 6.65 .
14 Fe 18h 24 Mo 6c 5.12 .
14 Fe 18h 25 Mo 6c 2.66 .
14 Fe 18h 26 Mo 6c 7.58 .
14 Fe 18h 27 Mo 6c 6.32 .
14 Fe 18h 28 Mo 6c 2.87 .
14 Fe 18h 29 Mo 6c 2.68 .
14 Fe 18h 30 Mo 6c 4.29 .
14 Fe 18h 31 Mo 6c 6.67 .
14 Fe 18h 32 Mo 6c 2.60 .
14 Fe 18h 33 Mo 6c 2.71 .
14 Fe 18h 34 Mo 6c 7.04 .
14 Fe 18h 35 Mo 6c 10.89 .
14 Fe 18h 36 Mo 6c 12.16 .
14 Fe 18h 37 Mo 6c 10.87 .
14 Fe 18h 38 Mo 6c 9.66 .
14 Fe 18h 39 Mo 6c 11.10 .
15 Fe 18h 16 Fe 18h 2.37 .
15 Fe 18h 17 Fe 18h 5.21 .
15 Fe 18h 18 Fe 18h 5.21 .
15 Fe 18h 19 Fe 3a 6.71 .
15 Fe 18h 20 Fe 3a 2.37 .
15 Fe 18h 21 Fe 3a 4.63 .
15 Fe 18h 22 Mo 6c 2.66 .
15 Fe 18h 23 Mo 6c 6.32 .
15 Fe 18h 24 Mo 6c 7.58 .
15 Fe 18h 25 Mo 6c 10.20 .
15 Fe 18h 26 Mo 6c 5.12 .
15 Fe 18h 27 Mo 6c 6.65 .
15 Fe 18h 28 Mo 6c 10.87 .
15 Fe 18h 29 Mo 6c 11.10 .
15 Fe 18h 30 Mo 6c 9.66 .
15 Fe 18h 31 Mo 6c 7.04 .
15 Fe 18h 32 Mo 6c 12.16 .
15 Fe 18h 33 Mo 6c 10.89 .
15 Fe 18h 34 Mo 6c 6.67 .
15 Fe 18h 35 Mo 6c 2.71 .
15 Fe 18h 36 Mo 6c 2.60 .
15 Fe 18h 37 Mo 6c 2.87 .
15 Fe 18h 38 Mo 6c 4.29 .
15 Fe 18h 39 Mo 6c 2.68 .
16 Fe 18h 17 Fe 18h 4.63 .
16 Fe 18h 18 Fe 18h 5.21 .
16 Fe 18h 19 Fe 3a 6.71 .
16 Fe 18h 20 Fe 3a 2.37 .
16 Fe 18h 21 Fe 3a 5.21 .
16 Fe 18h 22 Mo 6c 2.66 .
16 Fe 18h 23 Mo 6c 6.32 .
16 Fe 18h 24 Mo 6c 7.58 .
16 Fe 18h 25 Mo 6c 10.20 .
16 Fe 18h 26 Mo 6c 5.12 .
16 Fe 18h 27 Mo 6c 6.65 .
16 Fe 18h 28 Mo 6c 10.87 .
16 Fe 18h 29 Mo 6c 11.10 .
16 Fe 18h 30 Mo 6c 9.66 .
16 Fe 18h 31 Mo 6c 7.04 .
16 Fe 18h 32 Mo 6c 12.16 .
16 Fe 18h 33 Mo 6c 10.89 .
16 Fe 18h 34 Mo 6c 6.67 .
16 Fe 18h 35 Mo 6c 2.71 .
16 Fe 18h 36 Mo 6c 2.60 .
16 Fe 18h 37 Mo 6c 2.87 .
16 Fe 18h 38 Mo 6c 4.29 .
16 Fe 18h 39 Mo 6c 2.68 .
17 Fe 18h 18 Fe 18h 2.37 .
17 Fe 18h 19 Fe 3a 2.38 .
17 Fe 18h 20 Fe 3a 5.21 .
17 Fe 18h 21 Fe 3a 2.37 .
17 Fe 18h 22 Mo 6c 7.04 .
17 Fe 18h 23 Mo 6c 10.89 .
17 Fe 18h 24 Mo 6c 12.16 .
17 Fe 18h 25 Mo 6c 10.87 .
17 Fe 18h 26 Mo 6c 9.66 .
17 Fe 18h 27 Mo 6c 11.10 .
17 Fe 18h 28 Mo 6c 10.20 .
17 Fe 18h 29 Mo 6c 6.65 .
17 Fe 18h 30 Mo 6c 5.12 .
17 Fe 18h 31 Mo 6c 2.66 .
17 Fe 18h 32 Mo 6c 7.58 .
17 Fe 18h 33 Mo 6c 6.32 .
17 Fe 18h 34 Mo 6c 2.87 .
17 Fe 18h 35 Mo 6c 2.68 .
17 Fe 18h 36 Mo 6c 4.29 .
17 Fe 18h 37 Mo 6c 6.67 .
17 Fe 18h 38 Mo 6c 2.60 .
17 Fe 18h 39 Mo 6c 2.71 .
18 Fe 18h 19 Fe 3a 2.38 .
18 Fe 18h 20 Fe 3a 4.63 .
18 Fe 18h 21 Fe 3a 2.37 .
18 Fe 18h 22 Mo 6c 7.04 .
18 Fe 18h 23 Mo 6c 10.89 .
18 Fe 18h 24 Mo 6c 12.16 .
18 Fe 18h 25 Mo 6c 10.87 .
18 Fe 18h 26 Mo 6c 9.66 .
18 Fe 18h 27 Mo 6c 11.10 .
18 Fe 18h 28 Mo 6c 10.20 .
18 Fe 18h 29 Mo 6c 6.65 .
18 Fe 18h 30 Mo 6c 5.12 .
18 Fe 18h 31 Mo 6c 2.66 .
18 Fe 18h 32 Mo 6c 7.58 .
18 Fe 18h 33 Mo 6c 6.32 .
18 Fe 18h 34 Mo 6c 2.87 .
18 Fe 18h 35 Mo 6c 2.68 .
18 Fe 18h 36 Mo 6c 4.29 .
18 Fe 18h 37 Mo 6c 6.67 .
18 Fe 18h 38 Mo 6c 2.60 .
18 Fe 18h 39 Mo 6c 2.71 .
19 Fe 3a 20 Fe 3a 6.71 .
19 Fe 3a 21 Fe 3a 2.38 .
19 Fe 3a 22 Mo 6c 8.85 .
19 Fe 3a 23 Mo 6c 13.03 .
19 Fe 3a 24 Mo 6c 11.50 .
19 Fe 3a 25 Mo 6c 8.85 .
19 Fe 3a 26 Mo 6c 11.50 .
19 Fe 3a 27 Mo 6c 13.03 .
19 Fe 3a 28 Mo 6c 8.62 .
19 Fe 3a 29 Mo 6c 5.08 .
19 Fe 3a 30 Mo 6c 4.07 .
19 Fe 3a 31 Mo 6c 2.77 .
19 Fe 3a 32 Mo 6c 6.16 .
19 Fe 3a 33 Mo 6c 4.23 .
19 Fe 3a 34 Mo 6c 2.77 .
19 Fe 3a 35 Mo 6c 4.23 .
19 Fe 3a 36 Mo 6c 6.16 .
19 Fe 3a 37 Mo 6c 8.62 .
19 Fe 3a 38 Mo 6c 4.07 .
19 Fe 3a 39 Mo 6c 5.08 .
20 Fe 3a 21 Fe 3a 5.21 .
20 Fe 3a 22 Mo 6c 2.66 .
20 Fe 3a 23 Mo 6c 6.32 .
20 Fe 3a 24 Mo 6c 7.58 .
20 Fe 3a 25 Mo 6c 10.20 .
20 Fe 3a 26 Mo 6c 5.12 .
20 Fe 3a 27 Mo 6c 6.65 .
20 Fe 3a 28 Mo 6c 10.87 .
20 Fe 3a 29 Mo 6c 11.10 .
20 Fe 3a 30 Mo 6c 9.66 .
20 Fe 3a 31 Mo 6c 7.04 .
20 Fe 3a 32 Mo 6c 12.16 .
20 Fe 3a 33 Mo 6c 10.89 .
20 Fe 3a 34 Mo 6c 6.67 .
20 Fe 3a 35 Mo 6c 2.71 .
20 Fe 3a 36 Mo 6c 2.60 .
20 Fe 3a 37 Mo 6c 2.87 .
20 Fe 3a 38 Mo 6c 4.29 .
20 Fe 3a 39 Mo 6c 2.68 .
21 Fe 3a 22 Mo 6c 7.04 .
21 Fe 3a 23 Mo 6c 10.89 .
21 Fe 3a 24 Mo 6c 12.16 .
21 Fe 3a 25 Mo 6c 10.87 .
21 Fe 3a 26 Mo 6c 9.66 .
21 Fe 3a 27 Mo 6c 11.10 .
21 Fe 3a 28 Mo 6c 10.20 .
21 Fe 3a 29 Mo 6c 6.65 .
21 Fe 3a 30 Mo 6c 5.12 .
21 Fe 3a 31 Mo 6c 2.66 .
21 Fe 3a 32 Mo 6c 7.58 .
21 Fe 3a 33 Mo 6c 6.32 .
21 Fe 3a 34 Mo 6c 2.87 .
21 Fe 3a 35 Mo 6c 2.68 .
21 Fe 3a 36 Mo 6c 4.29 .
21 Fe 3a 37 Mo 6c 6.67 .
21 Fe 3a 38 Mo 6c 2.60 .
21 Fe 3a 39 Mo 6c 2.71 .
22 Mo 6c 23 Mo 6c 4.77 .
22 Mo 6c 24 Mo 6c 5.17 .
22 Mo 6c 25 Mo 6c 7.83 .
22 Mo 6c 26 Mo 6c 2.66 .
22 Mo 6c 27 Mo 6c 4.80 .
22 Mo 6c 28 Mo 6c 8.94 .
22 Mo 6c 29 Mo 6c 12.71 .
22 Mo 6c 30 Mo 6c 12.16 .
22 Mo 6c 31 Mo 6c 9.59 .
22 Mo 6c 32 Mo 6c 11.50 .
22 Mo 6c 33 Mo 6c 12.44 .
22 Mo 6c 34 Mo 6c 8.94 .
22 Mo 6c 35 Mo 6c 4.61 .
22 Mo 6c 36 Mo 6c 4.32 .
22 Mo 6c 37 Mo 6c 2.83 .
22 Mo 6c 38 Mo 6c 6.46 .
22 Mo 6c 39 Mo 6c 5.33 .
23 Mo 6c 24 Mo 6c 3.03 .
23 Mo 6c 25 Mo 6c 4.80 .
23 Mo 6c 26 Mo 6c 3.01 .
23 Mo 6c 27 Mo 6c 2.75 .
23 Mo 6c 28 Mo 6c 4.61 .
23 Mo 6c 29 Mo 6c 8.94 .
23 Mo 6c 30 Mo 6c 9.79 .
23 Mo 6c 31 Mo 6c 12.44 .
23 Mo 6c 32 Mo 6c 7.27 .
23 Mo 6c 33 Mo 6c 8.98 .
23 Mo 6c 34 Mo 6c 12.71 .
23 Mo 6c 35 Mo 6c 8.94 .
23 Mo 6c 36 Mo 6c 7.73 .
23 Mo 6c 37 Mo 6c 5.33 .
23 Mo 6c 38 Mo 6c 10.13 .
23 Mo 6c 39 Mo 6c 8.47 .
24 Mo 6c 25 Mo 6c 2.66 .
24 Mo 6c 26 Mo 6c 2.52 .
24 Mo 6c 27 Mo 6c 3.01 .
24 Mo 6c 28 Mo 6c 4.32 .
24 Mo 6c 29 Mo 6c 7.73 .
24 Mo 6c 30 Mo 6c 8.94 .
24 Mo 6c 31 Mo 6c 11.50 .
24 Mo 6c 32 Mo 6c 6.59 .
24 Mo 6c 33 Mo 6c 7.27 .
24 Mo 6c 34 Mo 6c 12.16 .
24 Mo 6c 35 Mo 6c 9.79 .
24 Mo 6c 36 Mo 6c 8.94 .
24 Mo 6c 37 Mo 6c 6.46 .
24 Mo 6c 38 Mo 6c 11.36 .
24 Mo 6c 39 Mo 6c 10.13 .
25 Mo 6c 26 Mo 6c 5.17 .
25 Mo 6c 27 Mo 6c 4.77 .
25 Mo 6c 28 Mo 6c 2.83 .
25 Mo 6c 29 Mo 6c 5.33 .
25 Mo 6c 30 Mo 6c 6.46 .
25 Mo 6c 31 Mo 6c 8.94 .
25 Mo 6c 32 Mo 6c 4.32 .
25 Mo 6c 33 Mo 6c 4.61 .
25 Mo 6c 34 Mo 6c 9.59 .
25 Mo 6c 35 Mo 6c 12.44 .
25 Mo 6c 36 Mo 6c 11.50 .
25 Mo 6c 37 Mo 6c 8.94 .
25 Mo 6c 38 Mo 6c 12.16 .
25 Mo 6c 39 Mo 6c 12.71 .
26 Mo 6c 27 Mo 6c 3.03 .
26 Mo 6c 28 Mo 6c 6.46 .
26 Mo 6c 29 Mo 6c 10.13 .
26 Mo 6c 30 Mo 6c 11.36 .
26 Mo 6c 31 Mo 6c 12.16 .
26 Mo 6c 32 Mo 6c 8.94 .
26 Mo 6c 33 Mo 6c 9.79 .
26 Mo 6c 34 Mo 6c 11.50 .
26 Mo 6c 35 Mo 6c 7.27 .
26 Mo 6c 36 Mo 6c 6.59 .
26 Mo 6c 37 Mo 6c 4.32 .
26 Mo 6c 38 Mo 6c 8.94 .
26 Mo 6c 39 Mo 6c 7.73 .
27 Mo 6c 28 Mo 6c 5.33 .
27 Mo 6c 29 Mo 6c 8.47 .
27 Mo 6c 30 Mo 6c 10.13 .
27 Mo 6c 31 Mo 6c 12.71 .
27 Mo 6c 32 Mo 6c 7.73 .
27 Mo 6c 33 Mo 6c 8.94 .
27 Mo 6c 34 Mo 6c 12.44 .
27 Mo 6c 35 Mo 6c 8.98 .
27 Mo 6c 36 Mo 6c 7.27 .
27 Mo 6c 37 Mo 6c 4.61 .
27 Mo 6c 38 Mo 6c 9.79 .
27 Mo 6c 39 Mo 6c 8.94 .
28 Mo 6c 29 Mo 6c 4.77 .
28 Mo 6c 30 Mo 6c 5.17 .
28 Mo 6c 31 Mo 6c 7.83 .
28 Mo 6c 32 Mo 6c 2.66 .
28 Mo 6c 33 Mo 6c 4.80 .
28 Mo 6c 34 Mo 6c 8.94 .
28 Mo 6c 35 Mo 6c 12.71 .
28 Mo 6c 36 Mo 6c 12.16 .
28 Mo 6c 37 Mo 6c 9.59 .
28 Mo 6c 38 Mo 6c 11.50 .
28 Mo 6c 39 Mo 6c 12.44 .
29 Mo 6c 30 Mo 6c 3.03 .
29 Mo 6c 31 Mo 6c 4.80 .
29 Mo 6c 32 Mo 6c 3.01 .
29 Mo 6c 33 Mo 6c 2.75 .
29 Mo 6c 34 Mo 6c 4.61 .
29 Mo 6c 35 Mo 6c 8.94 .
29 Mo 6c 36 Mo 6c 9.79 .
29 Mo 6c 37 Mo 6c 12.44 .
29 Mo 6c 38 Mo 6c 7.27 .
29 Mo 6c 39 Mo 6c 8.98 .
30 Mo 6c 31 Mo 6c 2.66 .
30 Mo 6c 32 Mo 6c 2.52 .
30 Mo 6c 33 Mo 6c 3.01 .
30 Mo 6c 34 Mo 6c 4.32 .
30 Mo 6c 35 Mo 6c 7.73 .
30 Mo 6c 36 Mo 6c 8.94 .
30 Mo 6c 37 Mo 6c 11.50 .
30 Mo 6c 38 Mo 6c 6.59 .
30 Mo 6c 39 Mo 6c 7.27 .
31 Mo 6c 32 Mo 6c 5.17 .
31 Mo 6c 33 Mo 6c 4.77 .
31 Mo 6c 34 Mo 6c 2.83 .
31 Mo 6c 35 Mo 6c 5.33 .
31 Mo 6c 36 Mo 6c 6.46 .
31 Mo 6c 37 Mo 6c 8.94 .
31 Mo 6c 38 Mo 6c 4.32 .
31 Mo 6c 39 Mo 6c 4.61 .
32 Mo 6c 33 Mo 6c 3.03 .
32 Mo 6c 34 Mo 6c 6.46 .
32 Mo 6c 35 Mo 6c 10.13 .
32 Mo 6c 36 Mo 6c 11.36 .
32 Mo 6c 37 Mo 6c 12.16 .
32 Mo 6c 38 Mo 6c 8.94 .
32 Mo 6c 39 Mo 6c 9.79 .
33 Mo 6c 34 Mo 6c 5.33 .
33 Mo 6c 35 Mo 6c 8.47 .
33 Mo 6c 36 Mo 6c 10.13 .
33 Mo 6c 37 Mo 6c 12.71 .
33 Mo 6c 38 Mo 6c 7.73 .
33 Mo 6c 39 Mo 6c 8.94 .
34 Mo 6c 35 Mo 6c 4.77 .
34 Mo 6c 36 Mo 6c 5.17 .
34 Mo 6c 37 Mo 6c 7.83 .
34 Mo 6c 38 Mo 6c 2.66 .
34 Mo 6c 39 Mo 6c 4.80 .
35 Mo 6c 36 Mo 6c 3.03 .
35 Mo 6c 37 Mo 6c 4.80 .
35 Mo 6c 38 Mo 6c 3.01 .
35 Mo 6c 39 Mo 6c 2.75 .
36 Mo 6c 37 Mo 6c 2.66 .
36 Mo 6c 38 Mo 6c 2.52 .
36 Mo 6c 39 Mo 6c 3.01 .
37 Mo 6c 38 Mo 6c 5.17 .
37 Mo 6c 39 Mo 6c 4.77 .
38 Mo 6c 39 Mo 6c 3.03 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Terms and conditions

Pair-resolved magnetic exchange parameters:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (16, 16, 2) for magnetic anisotropy calculations
  • package: QE (v6.3)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

Materials Project: mp-569594


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