Material:

Zr9CoMo4

ID:

MMD-1700

Explore database:

Compounds with the same formula: Zr9CoMo4 (1 entry found)
Compounds with the same elements: Zr-Co-Mo (4 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

hexagonal

Space group number

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

Structure data:

Normalized formula

Zr9CoMo4

The number of formula units per unit cell

2

The total number of atoms per unit cell

28

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

8.8069

b (Å)

8.8069

c (Å)

8.4443

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

567.204

Density (g/cm3)

7.399

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-129.1 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Zr9CoMo4

1 entry found

Compounds with the same elements: Zr-Co-Mo

4 entries found

Binary compounds in Zr-Co system

42 entries found

Binary compounds in Zr-Mo system

No entries found

Binary compounds in Co-Mo system

7 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.01 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Zr 6h 0.542457 0.084914 0.250000 -0.00 . .
2 Zr 6h 0.457543 0.915086 0.750000 -0.00 . .
3 Zr 6h 0.915086 0.457543 0.250000 -0.00 . .
4 Zr 6h 0.542457 0.457543 0.250000 -0.00 . .
5 Zr 6h 0.457543 0.542457 0.750000 -0.00 . .
6 Zr 6h 0.084914 0.542457 0.750000 -0.00 . .
7 Zr 12k 0.200940 0.401879 0.057777 0.00 . .
8 Zr 12k 0.799060 0.598121 0.557777 0.00 . .
9 Zr 12k 0.598121 0.799060 0.057777 0.00 . .
10 Zr 12k 0.200940 0.799060 0.057777 0.00 . .
11 Zr 12k 0.799060 0.200940 0.557777 0.00 . .
12 Zr 12k 0.401879 0.200940 0.557777 0.00 . .
13 Zr 12k 0.799060 0.598121 0.942223 0.00 . .
14 Zr 12k 0.799060 0.200940 0.942223 0.00 . .
15 Zr 12k 0.401879 0.200940 0.942223 0.00 . .
16 Zr 12k 0.598121 0.799060 0.442223 0.00 . .
17 Zr 12k 0.200940 0.799060 0.442223 0.00 . .
18 Zr 12k 0.200940 0.401879 0.442223 0.00 . .
19 Co 2c 0.333333 0.666667 0.250000 -0.00 . .
20 Co 2c 0.666667 0.333333 0.750000 -0.00 . .
21 Mo 2a 0.000000 0.000000 0.000000 -0.00 . .
22 Mo 2a 0.000000 0.000000 0.500000 -0.00 . .
23 Mo 6h 0.889522 0.779045 0.250000 -0.00 . .
24 Mo 6h 0.110478 0.220955 0.750000 -0.00 . .
25 Mo 6h 0.220955 0.110478 0.250000 -0.00 . .
26 Mo 6h 0.889522 0.110478 0.250000 -0.00 . .
27 Mo 6h 0.110478 0.889522 0.750000 -0.00 . .
28 Mo 6h 0.779045 0.889522 0.750000 -0.00 . .
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.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Zr 6h 2 Zr 6h 4.42 .
1 Zr 6h 3 Zr 6h 3.28 .
1 Zr 6h 4 Zr 6h 3.28 .
1 Zr 6h 5 Zr 6h 6.13 .
1 Zr 6h 6 Zr 6h 6.13 .
1 Zr 6h 7 Zr 12k 5.28 .
1 Zr 6h 8 Zr 12k 4.70 .
1 Zr 6h 9 Zr 12k 3.23 .
1 Zr 6h 10 Zr 12k 3.23 .
1 Zr 6h 11 Zr 12k 3.26 .
1 Zr 6h 12 Zr 12k 3.26 .
1 Zr 6h 13 Zr 12k 4.70 .
1 Zr 6h 14 Zr 12k 3.26 .
1 Zr 6h 15 Zr 12k 3.26 .
1 Zr 6h 16 Zr 12k 3.23 .
1 Zr 6h 17 Zr 12k 3.23 .
1 Zr 6h 18 Zr 12k 5.28 .
1 Zr 6h 19 Co 2c 3.19 .
1 Zr 6h 20 Co 2c 4.63 .
1 Zr 6h 21 Mo 2a 4.93 .
1 Zr 6h 22 Mo 2a 4.93 .
1 Zr 6h 23 Mo 6h 4.98 .
1 Zr 6h 24 Mo 6h 6.19 .
1 Zr 6h 25 Mo 6h 2.95 .
1 Zr 6h 26 Mo 6h 2.95 .
1 Zr 6h 27 Mo 6h 5.36 .
1 Zr 6h 28 Mo 6h 5.36 .
2 Zr 6h 3 Zr 6h 6.13 .
2 Zr 6h 4 Zr 6h 6.13 .
2 Zr 6h 5 Zr 6h 3.28 .
2 Zr 6h 6 Zr 6h 3.28 .
2 Zr 6h 7 Zr 12k 4.70 .
2 Zr 6h 8 Zr 12k 5.28 .
2 Zr 6h 9 Zr 12k 3.26 .
2 Zr 6h 10 Zr 12k 3.26 .
2 Zr 6h 11 Zr 12k 3.23 .
2 Zr 6h 12 Zr 12k 3.23 .
2 Zr 6h 13 Zr 12k 5.28 .
2 Zr 6h 14 Zr 12k 3.23 .
2 Zr 6h 15 Zr 12k 3.23 .
2 Zr 6h 16 Zr 12k 3.26 .
2 Zr 6h 17 Zr 12k 3.26 .
2 Zr 6h 18 Zr 12k 4.70 .
2 Zr 6h 19 Co 2c 4.63 .
2 Zr 6h 20 Co 2c 3.19 .
2 Zr 6h 21 Mo 2a 4.93 .
2 Zr 6h 22 Mo 2a 4.93 .
2 Zr 6h 23 Mo 6h 6.19 .
2 Zr 6h 24 Mo 6h 4.98 .
2 Zr 6h 25 Mo 6h 5.36 .
2 Zr 6h 26 Mo 6h 5.36 .
2 Zr 6h 27 Mo 6h 2.95 .
2 Zr 6h 28 Mo 6h 2.95 .
3 Zr 6h 4 Zr 6h 3.28 .
3 Zr 6h 5 Zr 6h 6.13 .
3 Zr 6h 6 Zr 6h 4.42 .
3 Zr 6h 7 Zr 12k 3.23 .
3 Zr 6h 8 Zr 12k 3.26 .
3 Zr 6h 9 Zr 12k 5.28 .
3 Zr 6h 10 Zr 12k 3.23 .
3 Zr 6h 11 Zr 12k 3.26 .
3 Zr 6h 12 Zr 12k 4.70 .
3 Zr 6h 13 Zr 12k 3.26 .
3 Zr 6h 14 Zr 12k 3.26 .
3 Zr 6h 15 Zr 12k 4.70 .
3 Zr 6h 16 Zr 12k 5.28 .
3 Zr 6h 17 Zr 12k 3.23 .
3 Zr 6h 18 Zr 12k 3.23 .
3 Zr 6h 19 Co 2c 3.19 .
3 Zr 6h 20 Co 2c 4.63 .
3 Zr 6h 21 Mo 2a 4.93 .
3 Zr 6h 22 Mo 2a 4.93 .
3 Zr 6h 23 Mo 6h 2.95 .
3 Zr 6h 24 Mo 6h 5.36 .
3 Zr 6h 25 Mo 6h 4.98 .
3 Zr 6h 26 Mo 6h 2.95 .
3 Zr 6h 27 Mo 6h 5.36 .
3 Zr 6h 28 Mo 6h 6.19 .
4 Zr 6h 5 Zr 6h 4.42 .
4 Zr 6h 6 Zr 6h 6.13 .
4 Zr 6h 7 Zr 12k 3.23 .
4 Zr 6h 8 Zr 12k 3.26 .
4 Zr 6h 9 Zr 12k 3.23 .
4 Zr 6h 10 Zr 12k 5.28 .
4 Zr 6h 11 Zr 12k 4.70 .
4 Zr 6h 12 Zr 12k 3.26 .
4 Zr 6h 13 Zr 12k 3.26 .
4 Zr 6h 14 Zr 12k 4.70 .
4 Zr 6h 15 Zr 12k 3.26 .
4 Zr 6h 16 Zr 12k 3.23 .
4 Zr 6h 17 Zr 12k 5.28 .
4 Zr 6h 18 Zr 12k 3.23 .
4 Zr 6h 19 Co 2c 3.19 .
4 Zr 6h 20 Co 2c 4.63 .
4 Zr 6h 21 Mo 2a 4.93 .
4 Zr 6h 22 Mo 2a 4.93 .
4 Zr 6h 23 Mo 6h 2.95 .
4 Zr 6h 24 Mo 6h 5.36 .
4 Zr 6h 25 Mo 6h 2.95 .
4 Zr 6h 26 Mo 6h 4.98 .
4 Zr 6h 27 Mo 6h 6.19 .
4 Zr 6h 28 Mo 6h 5.36 .
5 Zr 6h 6 Zr 6h 3.28 .
5 Zr 6h 7 Zr 12k 3.26 .
5 Zr 6h 8 Zr 12k 3.23 .
5 Zr 6h 9 Zr 12k 3.26 .
5 Zr 6h 10 Zr 12k 4.70 .
5 Zr 6h 11 Zr 12k 5.28 .
5 Zr 6h 12 Zr 12k 3.23 .
5 Zr 6h 13 Zr 12k 3.23 .
5 Zr 6h 14 Zr 12k 5.28 .
5 Zr 6h 15 Zr 12k 3.23 .
5 Zr 6h 16 Zr 12k 3.26 .
5 Zr 6h 17 Zr 12k 4.70 .
5 Zr 6h 18 Zr 12k 3.26 .
5 Zr 6h 19 Co 2c 4.63 .
5 Zr 6h 20 Co 2c 3.19 .
5 Zr 6h 21 Mo 2a 4.93 .
5 Zr 6h 22 Mo 2a 4.93 .
5 Zr 6h 23 Mo 6h 5.36 .
5 Zr 6h 24 Mo 6h 2.95 .
5 Zr 6h 25 Mo 6h 5.36 .
5 Zr 6h 26 Mo 6h 6.19 .
5 Zr 6h 27 Mo 6h 4.98 .
5 Zr 6h 28 Mo 6h 2.95 .
6 Zr 6h 7 Zr 12k 3.26 .
6 Zr 6h 8 Zr 12k 3.23 .
6 Zr 6h 9 Zr 12k 4.70 .
6 Zr 6h 10 Zr 12k 3.26 .
6 Zr 6h 11 Zr 12k 3.23 .
6 Zr 6h 12 Zr 12k 5.28 .
6 Zr 6h 13 Zr 12k 3.23 .
6 Zr 6h 14 Zr 12k 3.23 .
6 Zr 6h 15 Zr 12k 5.28 .
6 Zr 6h 16 Zr 12k 4.70 .
6 Zr 6h 17 Zr 12k 3.26 .
6 Zr 6h 18 Zr 12k 3.26 .
6 Zr 6h 19 Co 2c 4.63 .
6 Zr 6h 20 Co 2c 3.19 .
6 Zr 6h 21 Mo 2a 4.93 .
6 Zr 6h 22 Mo 2a 4.93 .
6 Zr 6h 23 Mo 6h 5.36 .
6 Zr 6h 24 Mo 6h 2.95 .
6 Zr 6h 25 Mo 6h 6.19 .
6 Zr 6h 26 Mo 6h 5.36 .
6 Zr 6h 27 Mo 6h 2.95 .
6 Zr 6h 28 Mo 6h 4.98 .
7 Zr 12k 8 Zr 12k 6.28 .
7 Zr 12k 9 Zr 12k 3.50 .
7 Zr 12k 10 Zr 12k 3.50 .
7 Zr 12k 11 Zr 12k 5.22 .
7 Zr 12k 12 Zr 12k 5.22 .
7 Zr 12k 13 Zr 12k 4.75 .
7 Zr 12k 14 Zr 12k 3.22 .
7 Zr 12k 15 Zr 12k 3.22 .
7 Zr 12k 16 Zr 12k 4.77 .
7 Zr 12k 17 Zr 12k 4.77 .
7 Zr 12k 18 Zr 12k 3.25 .
7 Zr 12k 19 Co 2c 2.59 .
7 Zr 12k 20 Co 2c 5.14 .
7 Zr 12k 21 Mo 2a 3.10 .
7 Zr 12k 22 Mo 2a 4.83 .
7 Zr 12k 23 Mo 6h 5.02 .
7 Zr 12k 24 Mo 6h 2.94 .
7 Zr 12k 25 Mo 6h 3.12 .
7 Zr 12k 26 Mo 6h 3.12 .
7 Zr 12k 27 Mo 6h 4.91 .
7 Zr 12k 28 Mo 6h 4.91 .
8 Zr 12k 9 Zr 12k 5.22 .
8 Zr 12k 10 Zr 12k 5.22 .
8 Zr 12k 11 Zr 12k 3.50 .
8 Zr 12k 12 Zr 12k 3.50 .
8 Zr 12k 13 Zr 12k 3.25 .
8 Zr 12k 14 Zr 12k 4.77 .
8 Zr 12k 15 Zr 12k 4.77 .
8 Zr 12k 16 Zr 12k 3.22 .
8 Zr 12k 17 Zr 12k 3.22 .
8 Zr 12k 18 Zr 12k 4.75 .
8 Zr 12k 19 Co 2c 5.14 .
8 Zr 12k 20 Co 2c 2.59 .
8 Zr 12k 21 Mo 2a 4.83 .
8 Zr 12k 22 Mo 2a 3.10 .
8 Zr 12k 23 Mo 6h 2.94 .
8 Zr 12k 24 Mo 6h 5.02 .
8 Zr 12k 25 Mo 6h 4.91 .
8 Zr 12k 26 Mo 6h 4.91 .
8 Zr 12k 27 Mo 6h 3.12 .
8 Zr 12k 28 Mo 6h 3.12 .
9 Zr 12k 10 Zr 12k 3.50 .
9 Zr 12k 11 Zr 12k 5.22 .
9 Zr 12k 12 Zr 12k 6.28 .
9 Zr 12k 13 Zr 12k 3.22 .
9 Zr 12k 14 Zr 12k 3.22 .
9 Zr 12k 15 Zr 12k 4.75 .
9 Zr 12k 16 Zr 12k 3.25 .
9 Zr 12k 17 Zr 12k 4.77 .
9 Zr 12k 18 Zr 12k 4.77 .
9 Zr 12k 19 Co 2c 2.59 .
9 Zr 12k 20 Co 2c 5.14 .
9 Zr 12k 21 Mo 2a 3.10 .
9 Zr 12k 22 Mo 2a 4.83 .
9 Zr 12k 23 Mo 6h 3.12 .
9 Zr 12k 24 Mo 6h 4.91 .
9 Zr 12k 25 Mo 6h 5.02 .
9 Zr 12k 26 Mo 6h 3.12 .
9 Zr 12k 27 Mo 6h 4.91 .
9 Zr 12k 28 Mo 6h 2.94 .
10 Zr 12k 11 Zr 12k 6.28 .
10 Zr 12k 12 Zr 12k 5.22 .
10 Zr 12k 13 Zr 12k 3.22 .
10 Zr 12k 14 Zr 12k 4.75 .
10 Zr 12k 15 Zr 12k 3.22 .
10 Zr 12k 16 Zr 12k 4.77 .
10 Zr 12k 17 Zr 12k 3.25 .
10 Zr 12k 18 Zr 12k 4.77 .
10 Zr 12k 19 Co 2c 2.59 .
10 Zr 12k 20 Co 2c 5.14 .
10 Zr 12k 21 Mo 2a 3.10 .
10 Zr 12k 22 Mo 2a 4.83 .
10 Zr 12k 23 Mo 6h 3.12 .
10 Zr 12k 24 Mo 6h 4.91 .
10 Zr 12k 25 Mo 6h 3.12 .
10 Zr 12k 26 Mo 6h 5.02 .
10 Zr 12k 27 Mo 6h 2.94 .
10 Zr 12k 28 Mo 6h 4.91 .
11 Zr 12k 12 Zr 12k 3.50 .
11 Zr 12k 13 Zr 12k 4.77 .
11 Zr 12k 14 Zr 12k 3.25 .
11 Zr 12k 15 Zr 12k 4.77 .
11 Zr 12k 16 Zr 12k 3.22 .
11 Zr 12k 17 Zr 12k 4.75 .
11 Zr 12k 18 Zr 12k 3.22 .
11 Zr 12k 19 Co 2c 5.14 .
11 Zr 12k 20 Co 2c 2.59 .
11 Zr 12k 21 Mo 2a 4.83 .
11 Zr 12k 22 Mo 2a 3.10 .
11 Zr 12k 23 Mo 6h 4.91 .
11 Zr 12k 24 Mo 6h 3.12 .
11 Zr 12k 25 Mo 6h 4.91 .
11 Zr 12k 26 Mo 6h 2.94 .
11 Zr 12k 27 Mo 6h 5.02 .
11 Zr 12k 28 Mo 6h 3.12 .
12 Zr 12k 13 Zr 12k 4.77 .
12 Zr 12k 14 Zr 12k 4.77 .
12 Zr 12k 15 Zr 12k 3.25 .
12 Zr 12k 16 Zr 12k 4.75 .
12 Zr 12k 17 Zr 12k 3.22 .
12 Zr 12k 18 Zr 12k 3.22 .
12 Zr 12k 19 Co 2c 5.14 .
12 Zr 12k 20 Co 2c 2.59 .
12 Zr 12k 21 Mo 2a 4.83 .
12 Zr 12k 22 Mo 2a 3.10 .
12 Zr 12k 23 Mo 6h 4.91 .
12 Zr 12k 24 Mo 6h 3.12 .
12 Zr 12k 25 Mo 6h 2.94 .
12 Zr 12k 26 Mo 6h 4.91 .
12 Zr 12k 27 Mo 6h 3.12 .
12 Zr 12k 28 Mo 6h 5.02 .
13 Zr 12k 14 Zr 12k 3.50 .
13 Zr 12k 15 Zr 12k 3.50 .
13 Zr 12k 16 Zr 12k 5.22 .
13 Zr 12k 17 Zr 12k 5.22 .
13 Zr 12k 18 Zr 12k 6.28 .
13 Zr 12k 19 Co 2c 5.14 .
13 Zr 12k 20 Co 2c 2.59 .
13 Zr 12k 21 Mo 2a 3.10 .
13 Zr 12k 22 Mo 2a 4.83 .
13 Zr 12k 23 Mo 6h 2.94 .
13 Zr 12k 24 Mo 6h 5.02 .
13 Zr 12k 25 Mo 6h 4.91 .
13 Zr 12k 26 Mo 6h 4.91 .
13 Zr 12k 27 Mo 6h 3.12 .
13 Zr 12k 28 Mo 6h 3.12 .
14 Zr 12k 15 Zr 12k 3.50 .
14 Zr 12k 16 Zr 12k 5.22 .
14 Zr 12k 17 Zr 12k 6.28 .
14 Zr 12k 18 Zr 12k 5.22 .
14 Zr 12k 19 Co 2c 5.14 .
14 Zr 12k 20 Co 2c 2.59 .
14 Zr 12k 21 Mo 2a 3.10 .
14 Zr 12k 22 Mo 2a 4.83 .
14 Zr 12k 23 Mo 6h 4.91 .
14 Zr 12k 24 Mo 6h 3.12 .
14 Zr 12k 25 Mo 6h 4.91 .
14 Zr 12k 26 Mo 6h 2.94 .
14 Zr 12k 27 Mo 6h 5.02 .
14 Zr 12k 28 Mo 6h 3.12 .
15 Zr 12k 16 Zr 12k 6.28 .
15 Zr 12k 17 Zr 12k 5.22 .
15 Zr 12k 18 Zr 12k 5.22 .
15 Zr 12k 19 Co 2c 5.14 .
15 Zr 12k 20 Co 2c 2.59 .
15 Zr 12k 21 Mo 2a 3.10 .
15 Zr 12k 22 Mo 2a 4.83 .
15 Zr 12k 23 Mo 6h 4.91 .
15 Zr 12k 24 Mo 6h 3.12 .
15 Zr 12k 25 Mo 6h 2.94 .
15 Zr 12k 26 Mo 6h 4.91 .
15 Zr 12k 27 Mo 6h 3.12 .
15 Zr 12k 28 Mo 6h 5.02 .
16 Zr 12k 17 Zr 12k 3.50 .
16 Zr 12k 18 Zr 12k 3.50 .
16 Zr 12k 19 Co 2c 2.59 .
16 Zr 12k 20 Co 2c 5.14 .
16 Zr 12k 21 Mo 2a 4.83 .
16 Zr 12k 22 Mo 2a 3.10 .
16 Zr 12k 23 Mo 6h 3.12 .
16 Zr 12k 24 Mo 6h 4.91 .
16 Zr 12k 25 Mo 6h 5.02 .
16 Zr 12k 26 Mo 6h 3.12 .
16 Zr 12k 27 Mo 6h 4.91 .
16 Zr 12k 28 Mo 6h 2.94 .
17 Zr 12k 18 Zr 12k 3.50 .
17 Zr 12k 19 Co 2c 2.59 .
17 Zr 12k 20 Co 2c 5.14 .
17 Zr 12k 21 Mo 2a 4.83 .
17 Zr 12k 22 Mo 2a 3.10 .
17 Zr 12k 23 Mo 6h 3.12 .
17 Zr 12k 24 Mo 6h 4.91 .
17 Zr 12k 25 Mo 6h 3.12 .
17 Zr 12k 26 Mo 6h 5.02 .
17 Zr 12k 27 Mo 6h 2.94 .
17 Zr 12k 28 Mo 6h 4.91 .
18 Zr 12k 19 Co 2c 2.59 .
18 Zr 12k 20 Co 2c 5.14 .
18 Zr 12k 21 Mo 2a 4.83 .
18 Zr 12k 22 Mo 2a 3.10 .
18 Zr 12k 23 Mo 6h 5.02 .
18 Zr 12k 24 Mo 6h 2.94 .
18 Zr 12k 25 Mo 6h 3.12 .
18 Zr 12k 26 Mo 6h 3.12 .
18 Zr 12k 27 Mo 6h 4.91 .
18 Zr 12k 28 Mo 6h 4.91 .
19 Co 2c 20 Co 2c 6.61 .
19 Co 2c 21 Mo 2a 5.51 .
19 Co 2c 22 Mo 2a 5.51 .
19 Co 2c 23 Mo 6h 4.49 .
19 Co 2c 24 Mo 6h 5.42 .
19 Co 2c 25 Mo 6h 4.49 .
19 Co 2c 26 Mo 6h 4.49 .
19 Co 2c 27 Mo 6h 5.42 .
19 Co 2c 28 Mo 6h 5.42 .
20 Co 2c 21 Mo 2a 5.51 .
20 Co 2c 22 Mo 2a 5.51 .
20 Co 2c 23 Mo 6h 5.42 .
20 Co 2c 24 Mo 6h 4.49 .
20 Co 2c 25 Mo 6h 5.42 .
20 Co 2c 26 Mo 6h 5.42 .
20 Co 2c 27 Mo 6h 4.49 .
20 Co 2c 28 Mo 6h 4.49 .
21 Mo 2a 22 Mo 2a 4.22 .
21 Mo 2a 23 Mo 6h 2.70 .
21 Mo 2a 24 Mo 6h 2.70 .
21 Mo 2a 25 Mo 6h 2.70 .
21 Mo 2a 26 Mo 6h 2.70 .
21 Mo 2a 27 Mo 6h 2.70 .
21 Mo 2a 28 Mo 6h 2.70 .
22 Mo 2a 23 Mo 6h 2.70 .
22 Mo 2a 24 Mo 6h 2.70 .
22 Mo 2a 25 Mo 6h 2.70 .
22 Mo 2a 26 Mo 6h 2.70 .
22 Mo 2a 27 Mo 6h 2.70 .
22 Mo 2a 28 Mo 6h 2.70 .
23 Mo 6h 24 Mo 6h 5.40 .
23 Mo 6h 25 Mo 6h 2.92 .
23 Mo 6h 26 Mo 6h 2.92 .
23 Mo 6h 27 Mo 6h 4.55 .
23 Mo 6h 28 Mo 6h 4.55 .
24 Mo 6h 25 Mo 6h 4.55 .
24 Mo 6h 26 Mo 6h 4.55 .
24 Mo 6h 27 Mo 6h 2.92 .
24 Mo 6h 28 Mo 6h 2.92 .
25 Mo 6h 26 Mo 6h 2.92 .
25 Mo 6h 27 Mo 6h 4.55 .
25 Mo 6h 28 Mo 6h 5.40 .
26 Mo 6h 27 Mo 6h 5.40 .
26 Mo 6h 28 Mo 6h 4.55 .
27 Mo 6h 28 Mo 6h 2.92 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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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) = (None, None, None) 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-1005986
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