Material:

Y2Cr2Fe15

ID:

MMD-2150

Explore database:

Compounds with the same formula: Y2Cr2Fe15 (1 entry found)
Compounds with the same elements: Y-Cr-Fe (1 entry 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

Y2Cr2Fe15

The number of formula units per unit cell

2

The total number of atoms per unit cell

38

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

8.3859

b (Å)

8.3859

c (Å)

8.2984

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

505.382

Density (g/cm3)

7.357

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-3.4 meV/atom

Formation energy above hull

Phase diagram:

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

Related structures:

Compounds with the same formula: Y2Cr2Fe15

1 entry found

Compounds with the same elements: Y-Cr-Fe

1 entry found

Binary compounds in Y-Cr system

No entries found

Binary compounds in Y-Fe system

10 entries found

Binary compounds in Cr-Fe system

8 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

51.75 μB/cell

Averaged magnetic moment

1.36 μB/atom

Magnetic polarization, Js = μ0Ms

1.19 T (= 947.0 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 Y 2c 0.333333 0.666667 0.250000 -0.17 . .
2 Y 2c 0.666667 0.333333 0.750000 -0.17 . .
3 Y 2b 0.000000 0.000000 0.250000 -0.20 . .
4 Y 2b 0.000000 0.000000 0.750000 -0.20 . .
5 Cr 4f 0.333333 0.666667 0.618766 -0.81 . .
6 Cr 4f 0.666667 0.333333 0.381234 -0.81 . .
7 Cr 4f 0.666667 0.333333 0.118766 -0.81 . .
8 Cr 4f 0.333333 0.666667 0.881234 -0.81 . .
9 Fe 12k 0.166520 0.333040 0.012123 2.00 . .
10 Fe 12k 0.833480 0.666960 0.987877 2.00 . .
11 Fe 12k 0.666960 0.833480 0.012123 2.00 . .
12 Fe 12k 0.833480 0.666960 0.512123 2.00 . .
13 Fe 12k 0.333040 0.166520 0.987877 2.00 . .
14 Fe 12k 0.166520 0.333040 0.487877 2.00 . .
15 Fe 12k 0.166520 0.833480 0.012123 2.00 . .
16 Fe 12k 0.333040 0.166520 0.512123 2.00 . .
17 Fe 12k 0.833480 0.166520 0.987877 2.00 . .
18 Fe 12k 0.666960 0.833480 0.487877 2.00 . .
19 Fe 12k 0.833480 0.166520 0.512123 2.00 . .
20 Fe 12k 0.166520 0.833480 0.487877 2.00 . .
21 Fe 12j 0.960266 0.330008 0.250000 2.09 . .
22 Fe 12j 0.039734 0.669992 0.750000 2.09 . .
23 Fe 12j 0.669992 0.630257 0.250000 2.09 . .
24 Fe 12j 0.330008 0.960266 0.750000 2.09 . .
25 Fe 12j 0.330008 0.369743 0.750000 2.09 . .
26 Fe 12j 0.669992 0.039734 0.250000 2.09 . .
27 Fe 12j 0.369743 0.039734 0.250000 2.09 . .
28 Fe 12j 0.630257 0.669992 0.750000 2.09 . .
29 Fe 12j 0.630257 0.960266 0.750000 2.09 . .
30 Fe 12j 0.369743 0.330008 0.250000 2.09 . .
31 Fe 12j 0.039734 0.369743 0.750000 2.09 . .
32 Fe 12j 0.960266 0.630257 0.250000 2.09 . .
33 Fe 6g 0.500000 0.000000 0.000000 1.59 . .
34 Fe 6g 0.000000 0.500000 0.000000 1.59 . .
35 Fe 6g 0.500000 0.000000 0.500000 1.59 . .
36 Fe 6g 0.500000 0.500000 0.000000 1.59 . .
37 Fe 6g 0.000000 0.500000 0.500000 1.59 . .
38 Fe 6g 0.500000 0.500000 0.500000 1.59 . .
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 Y 2c 2 Y 2c 6.38 .
1 Y 2c 3 Y 2b 4.84 .
1 Y 2c 4 Y 2b 6.38 .
1 Y 2c 5 Cr 4f 3.06 .
1 Y 2c 6 Cr 4f 4.96 .
1 Y 2c 7 Cr 4f 4.96 .
1 Y 2c 8 Cr 4f 3.06 .
1 Y 2c 9 Fe 12k 3.13 .
1 Y 2c 10 Fe 12k 4.72 .
1 Y 2c 11 Fe 12k 3.13 .
1 Y 2c 12 Fe 12k 4.72 .
1 Y 2c 13 Fe 12k 4.72 .
1 Y 2c 14 Fe 12k 3.13 .
1 Y 2c 15 Fe 12k 3.13 .
1 Y 2c 16 Fe 12k 4.72 .
1 Y 2c 17 Fe 12k 4.72 .
1 Y 2c 18 Fe 12k 3.13 .
1 Y 2c 19 Fe 12k 4.72 .
1 Y 2c 20 Fe 12k 3.13 .
1 Y 2c 21 Fe 12j 2.99 .
1 Y 2c 22 Fe 12j 4.83 .
1 Y 2c 23 Fe 12j 2.99 .
1 Y 2c 24 Fe 12j 4.83 .
1 Y 2c 25 Fe 12j 4.83 .
1 Y 2c 26 Fe 12j 2.99 .
1 Y 2c 27 Fe 12j 2.99 .
1 Y 2c 28 Fe 12j 4.83 .
1 Y 2c 29 Fe 12j 4.83 .
1 Y 2c 30 Fe 12j 2.99 .
1 Y 2c 31 Fe 12j 4.83 .
1 Y 2c 32 Fe 12j 2.99 .
1 Y 2c 33 Fe 6g 3.19 .
1 Y 2c 34 Fe 6g 3.19 .
1 Y 2c 35 Fe 6g 3.19 .
1 Y 2c 36 Fe 6g 3.19 .
1 Y 2c 37 Fe 6g 3.19 .
1 Y 2c 38 Fe 6g 3.19 .
2 Y 2c 3 Y 2b 6.38 .
2 Y 2c 4 Y 2b 4.84 .
2 Y 2c 5 Cr 4f 4.96 .
2 Y 2c 6 Cr 4f 3.06 .
2 Y 2c 7 Cr 4f 3.06 .
2 Y 2c 8 Cr 4f 4.96 .
2 Y 2c 9 Fe 12k 4.72 .
2 Y 2c 10 Fe 12k 3.13 .
2 Y 2c 11 Fe 12k 4.72 .
2 Y 2c 12 Fe 12k 3.13 .
2 Y 2c 13 Fe 12k 3.13 .
2 Y 2c 14 Fe 12k 4.72 .
2 Y 2c 15 Fe 12k 4.72 .
2 Y 2c 16 Fe 12k 3.13 .
2 Y 2c 17 Fe 12k 3.13 .
2 Y 2c 18 Fe 12k 4.72 .
2 Y 2c 19 Fe 12k 3.13 .
2 Y 2c 20 Fe 12k 4.72 .
2 Y 2c 21 Fe 12j 4.83 .
2 Y 2c 22 Fe 12j 2.99 .
2 Y 2c 23 Fe 12j 4.83 .
2 Y 2c 24 Fe 12j 2.99 .
2 Y 2c 25 Fe 12j 2.99 .
2 Y 2c 26 Fe 12j 4.83 .
2 Y 2c 27 Fe 12j 4.83 .
2 Y 2c 28 Fe 12j 2.99 .
2 Y 2c 29 Fe 12j 2.99 .
2 Y 2c 30 Fe 12j 4.83 .
2 Y 2c 31 Fe 12j 2.99 .
2 Y 2c 32 Fe 12j 4.83 .
2 Y 2c 33 Fe 6g 3.19 .
2 Y 2c 34 Fe 6g 3.19 .
2 Y 2c 35 Fe 6g 3.19 .
2 Y 2c 36 Fe 6g 3.19 .
2 Y 2c 37 Fe 6g 3.19 .
2 Y 2c 38 Fe 6g 3.19 .
3 Y 2b 4 Y 2b 4.15 .
3 Y 2b 5 Cr 4f 5.73 .
3 Y 2b 6 Cr 4f 4.96 .
3 Y 2b 7 Cr 4f 4.96 .
3 Y 2b 8 Cr 4f 5.73 .
3 Y 2b 9 Fe 12k 3.12 .
3 Y 2b 10 Fe 12k 3.25 .
3 Y 2b 11 Fe 12k 3.12 .
3 Y 2b 12 Fe 12k 3.25 .
3 Y 2b 13 Fe 12k 3.25 .
3 Y 2b 14 Fe 12k 3.12 .
3 Y 2b 15 Fe 12k 3.12 .
3 Y 2b 16 Fe 12k 3.25 .
3 Y 2b 17 Fe 12k 3.25 .
3 Y 2b 18 Fe 12k 3.12 .
3 Y 2b 19 Fe 12k 3.25 .
3 Y 2b 20 Fe 12k 3.12 .
3 Y 2b 21 Fe 12j 2.95 .
3 Y 2b 22 Fe 12j 5.09 .
3 Y 2b 23 Fe 12j 2.95 .
3 Y 2b 24 Fe 12j 5.09 .
3 Y 2b 25 Fe 12j 5.09 .
3 Y 2b 26 Fe 12j 2.95 .
3 Y 2b 27 Fe 12j 2.95 .
3 Y 2b 28 Fe 12j 5.09 .
3 Y 2b 29 Fe 12j 5.09 .
3 Y 2b 30 Fe 12j 2.95 .
3 Y 2b 31 Fe 12j 5.09 .
3 Y 2b 32 Fe 12j 2.95 .
3 Y 2b 33 Fe 6g 4.68 .
3 Y 2b 34 Fe 6g 4.68 .
3 Y 2b 35 Fe 6g 4.68 .
3 Y 2b 36 Fe 6g 4.68 .
3 Y 2b 37 Fe 6g 4.68 .
3 Y 2b 38 Fe 6g 4.68 .
4 Y 2b 5 Cr 4f 4.96 .
4 Y 2b 6 Cr 4f 5.73 .
4 Y 2b 7 Cr 4f 5.73 .
4 Y 2b 8 Cr 4f 4.96 .
4 Y 2b 9 Fe 12k 3.25 .
4 Y 2b 10 Fe 12k 3.12 .
4 Y 2b 11 Fe 12k 3.25 .
4 Y 2b 12 Fe 12k 3.12 .
4 Y 2b 13 Fe 12k 3.12 .
4 Y 2b 14 Fe 12k 3.25 .
4 Y 2b 15 Fe 12k 3.25 .
4 Y 2b 16 Fe 12k 3.12 .
4 Y 2b 17 Fe 12k 3.12 .
4 Y 2b 18 Fe 12k 3.25 .
4 Y 2b 19 Fe 12k 3.12 .
4 Y 2b 20 Fe 12k 3.25 .
4 Y 2b 21 Fe 12j 5.09 .
4 Y 2b 22 Fe 12j 2.95 .
4 Y 2b 23 Fe 12j 5.09 .
4 Y 2b 24 Fe 12j 2.95 .
4 Y 2b 25 Fe 12j 2.95 .
4 Y 2b 26 Fe 12j 5.09 .
4 Y 2b 27 Fe 12j 5.09 .
4 Y 2b 28 Fe 12j 2.95 .
4 Y 2b 29 Fe 12j 2.95 .
4 Y 2b 30 Fe 12j 5.09 .
4 Y 2b 31 Fe 12j 2.95 .
4 Y 2b 32 Fe 12j 5.09 .
4 Y 2b 33 Fe 6g 4.68 .
4 Y 2b 34 Fe 6g 4.68 .
4 Y 2b 35 Fe 6g 4.68 .
4 Y 2b 36 Fe 6g 4.68 .
4 Y 2b 37 Fe 6g 4.68 .
4 Y 2b 38 Fe 6g 4.68 .
5 Cr 4f 6 Cr 4f 5.23 .
5 Cr 4f 7 Cr 4f 6.38 .
5 Cr 4f 8 Cr 4f 2.18 .
5 Cr 4f 9 Fe 12k 4.07 .
5 Cr 4f 10 Fe 12k 5.19 .
5 Cr 4f 11 Fe 12k 4.07 .
5 Cr 4f 12 Fe 12k 4.29 .
5 Cr 4f 13 Fe 12k 5.19 .
5 Cr 4f 14 Fe 12k 2.66 .
5 Cr 4f 15 Fe 12k 4.07 .
5 Cr 4f 16 Fe 12k 4.29 .
5 Cr 4f 17 Fe 12k 5.19 .
5 Cr 4f 18 Fe 12k 2.66 .
5 Cr 4f 19 Fe 12k 4.29 .
5 Cr 4f 20 Fe 12k 2.66 .
5 Cr 4f 21 Fe 12j 4.28 .
5 Cr 4f 22 Fe 12j 2.71 .
5 Cr 4f 23 Fe 12j 4.28 .
5 Cr 4f 24 Fe 12j 2.71 .
5 Cr 4f 25 Fe 12j 2.71 .
5 Cr 4f 26 Fe 12j 4.28 .
5 Cr 4f 27 Fe 12j 4.28 .
5 Cr 4f 28 Fe 12j 2.71 .
5 Cr 4f 29 Fe 12j 2.71 .
5 Cr 4f 30 Fe 12j 4.28 .
5 Cr 4f 31 Fe 12j 2.71 .
5 Cr 4f 32 Fe 12j 4.28 .
5 Cr 4f 33 Fe 6g 3.98 .
5 Cr 4f 34 Fe 6g 3.98 .
5 Cr 4f 35 Fe 6g 2.61 .
5 Cr 4f 36 Fe 6g 3.98 .
5 Cr 4f 37 Fe 6g 2.61 .
5 Cr 4f 38 Fe 6g 2.61 .
6 Cr 4f 7 Cr 4f 2.18 .
6 Cr 4f 8 Cr 4f 6.38 .
6 Cr 4f 9 Fe 12k 5.19 .
6 Cr 4f 10 Fe 12k 4.07 .
6 Cr 4f 11 Fe 12k 5.19 .
6 Cr 4f 12 Fe 12k 2.66 .
6 Cr 4f 13 Fe 12k 4.07 .
6 Cr 4f 14 Fe 12k 4.29 .
6 Cr 4f 15 Fe 12k 5.19 .
6 Cr 4f 16 Fe 12k 2.66 .
6 Cr 4f 17 Fe 12k 4.07 .
6 Cr 4f 18 Fe 12k 4.29 .
6 Cr 4f 19 Fe 12k 2.66 .
6 Cr 4f 20 Fe 12k 4.29 .
6 Cr 4f 21 Fe 12j 2.71 .
6 Cr 4f 22 Fe 12j 4.28 .
6 Cr 4f 23 Fe 12j 2.71 .
6 Cr 4f 24 Fe 12j 4.28 .
6 Cr 4f 25 Fe 12j 4.28 .
6 Cr 4f 26 Fe 12j 2.71 .
6 Cr 4f 27 Fe 12j 2.71 .
6 Cr 4f 28 Fe 12j 4.28 .
6 Cr 4f 29 Fe 12j 4.28 .
6 Cr 4f 30 Fe 12j 2.71 .
6 Cr 4f 31 Fe 12j 4.28 .
6 Cr 4f 32 Fe 12j 2.71 .
6 Cr 4f 33 Fe 6g 3.98 .
6 Cr 4f 34 Fe 6g 3.98 .
6 Cr 4f 35 Fe 6g 2.61 .
6 Cr 4f 36 Fe 6g 3.98 .
6 Cr 4f 37 Fe 6g 2.61 .
6 Cr 4f 38 Fe 6g 2.61 .
7 Cr 4f 8 Cr 4f 5.23 .
7 Cr 4f 9 Fe 12k 4.29 .
7 Cr 4f 10 Fe 12k 2.66 .
7 Cr 4f 11 Fe 12k 4.29 .
7 Cr 4f 12 Fe 12k 4.07 .
7 Cr 4f 13 Fe 12k 2.66 .
7 Cr 4f 14 Fe 12k 5.19 .
7 Cr 4f 15 Fe 12k 4.29 .
7 Cr 4f 16 Fe 12k 4.07 .
7 Cr 4f 17 Fe 12k 2.66 .
7 Cr 4f 18 Fe 12k 5.19 .
7 Cr 4f 19 Fe 12k 4.07 .
7 Cr 4f 20 Fe 12k 5.19 .
7 Cr 4f 21 Fe 12j 2.71 .
7 Cr 4f 22 Fe 12j 4.28 .
7 Cr 4f 23 Fe 12j 2.71 .
7 Cr 4f 24 Fe 12j 4.28 .
7 Cr 4f 25 Fe 12j 4.28 .
7 Cr 4f 26 Fe 12j 2.71 .
7 Cr 4f 27 Fe 12j 2.71 .
7 Cr 4f 28 Fe 12j 4.28 .
7 Cr 4f 29 Fe 12j 4.28 .
7 Cr 4f 30 Fe 12j 2.71 .
7 Cr 4f 31 Fe 12j 4.28 .
7 Cr 4f 32 Fe 12j 2.71 .
7 Cr 4f 33 Fe 6g 2.61 .
7 Cr 4f 34 Fe 6g 2.61 .
7 Cr 4f 35 Fe 6g 3.98 .
7 Cr 4f 36 Fe 6g 2.61 .
7 Cr 4f 37 Fe 6g 3.98 .
7 Cr 4f 38 Fe 6g 3.98 .
8 Cr 4f 9 Fe 12k 2.66 .
8 Cr 4f 10 Fe 12k 4.29 .
8 Cr 4f 11 Fe 12k 2.66 .
8 Cr 4f 12 Fe 12k 5.19 .
8 Cr 4f 13 Fe 12k 4.29 .
8 Cr 4f 14 Fe 12k 4.07 .
8 Cr 4f 15 Fe 12k 2.66 .
8 Cr 4f 16 Fe 12k 5.19 .
8 Cr 4f 17 Fe 12k 4.29 .
8 Cr 4f 18 Fe 12k 4.07 .
8 Cr 4f 19 Fe 12k 5.19 .
8 Cr 4f 20 Fe 12k 4.07 .
8 Cr 4f 21 Fe 12j 4.28 .
8 Cr 4f 22 Fe 12j 2.71 .
8 Cr 4f 23 Fe 12j 4.28 .
8 Cr 4f 24 Fe 12j 2.71 .
8 Cr 4f 25 Fe 12j 2.71 .
8 Cr 4f 26 Fe 12j 4.28 .
8 Cr 4f 27 Fe 12j 4.28 .
8 Cr 4f 28 Fe 12j 2.71 .
8 Cr 4f 29 Fe 12j 2.71 .
8 Cr 4f 30 Fe 12j 4.28 .
8 Cr 4f 31 Fe 12j 2.71 .
8 Cr 4f 32 Fe 12j 4.28 .
8 Cr 4f 33 Fe 6g 2.61 .
8 Cr 4f 34 Fe 6g 2.61 .
8 Cr 4f 35 Fe 6g 3.98 .
8 Cr 4f 36 Fe 6g 2.61 .
8 Cr 4f 37 Fe 6g 3.98 .
8 Cr 4f 38 Fe 6g 3.98 .
9 Fe 12k 10 Fe 12k 4.84 .
9 Fe 12k 11 Fe 12k 4.19 .
9 Fe 12k 12 Fe 12k 6.37 .
9 Fe 12k 13 Fe 12k 2.43 .
9 Fe 12k 14 Fe 12k 3.95 .
9 Fe 12k 15 Fe 12k 4.19 .
9 Fe 12k 16 Fe 12k 4.80 .
9 Fe 12k 17 Fe 12k 2.43 .
9 Fe 12k 18 Fe 12k 5.76 .
9 Fe 12k 19 Fe 12k 4.80 .
9 Fe 12k 20 Fe 12k 5.76 .
9 Fe 12k 21 Fe 12j 2.62 .
9 Fe 12k 22 Fe 12j 4.10 .
9 Fe 12k 23 Fe 12j 4.17 .
9 Fe 12k 24 Fe 12j 4.55 .
9 Fe 12k 25 Fe 12j 2.51 .
9 Fe 12k 26 Fe 12j 4.13 .
9 Fe 12k 27 Fe 12j 4.13 .
9 Fe 12k 28 Fe 12j 4.10 .
9 Fe 12k 29 Fe 12j 4.55 .
9 Fe 12k 30 Fe 12j 2.62 .
9 Fe 12k 31 Fe 12j 2.51 .
9 Fe 12k 32 Fe 12j 4.17 .
9 Fe 12k 33 Fe 6g 4.84 .
9 Fe 12k 34 Fe 6g 2.42 .
9 Fe 12k 35 Fe 6g 6.31 .
9 Fe 12k 36 Fe 6g 2.42 .
9 Fe 12k 37 Fe 6g 4.72 .
9 Fe 12k 38 Fe 6g 4.72 .
10 Fe 12k 11 Fe 12k 2.43 .
10 Fe 12k 12 Fe 12k 3.95 .
10 Fe 12k 13 Fe 12k 4.19 .
10 Fe 12k 14 Fe 12k 6.37 .
10 Fe 12k 15 Fe 12k 2.43 .
10 Fe 12k 16 Fe 12k 5.76 .
10 Fe 12k 17 Fe 12k 4.19 .
10 Fe 12k 18 Fe 12k 4.80 .
10 Fe 12k 19 Fe 12k 5.76 .
10 Fe 12k 20 Fe 12k 4.80 .
10 Fe 12k 21 Fe 12j 4.10 .
10 Fe 12k 22 Fe 12j 2.62 .
10 Fe 12k 23 Fe 12j 2.51 .
10 Fe 12k 24 Fe 12j 4.13 .
10 Fe 12k 25 Fe 12j 4.17 .
10 Fe 12k 26 Fe 12j 4.55 .
10 Fe 12k 27 Fe 12j 4.55 .
10 Fe 12k 28 Fe 12j 2.62 .
10 Fe 12k 29 Fe 12j 4.13 .
10 Fe 12k 30 Fe 12j 4.10 .
10 Fe 12k 31 Fe 12j 4.17 .
10 Fe 12k 32 Fe 12j 2.51 .
10 Fe 12k 33 Fe 6g 4.84 .
10 Fe 12k 34 Fe 6g 2.42 .
10 Fe 12k 35 Fe 6g 6.31 .
10 Fe 12k 36 Fe 6g 2.42 .
10 Fe 12k 37 Fe 6g 4.72 .
10 Fe 12k 38 Fe 6g 4.72 .
11 Fe 12k 12 Fe 12k 4.80 .
11 Fe 12k 13 Fe 12k 4.84 .
11 Fe 12k 14 Fe 12k 5.76 .
11 Fe 12k 15 Fe 12k 4.19 .
11 Fe 12k 16 Fe 12k 6.37 .
11 Fe 12k 17 Fe 12k 2.43 .
11 Fe 12k 18 Fe 12k 3.95 .
11 Fe 12k 19 Fe 12k 4.80 .
11 Fe 12k 20 Fe 12k 5.76 .
11 Fe 12k 21 Fe 12j 4.13 .
11 Fe 12k 22 Fe 12j 4.55 .
11 Fe 12k 23 Fe 12j 2.62 .
11 Fe 12k 24 Fe 12j 4.10 .
11 Fe 12k 25 Fe 12j 4.10 .
11 Fe 12k 26 Fe 12j 2.62 .
11 Fe 12k 27 Fe 12j 4.17 .
11 Fe 12k 28 Fe 12j 2.51 .
11 Fe 12k 29 Fe 12j 2.51 .
11 Fe 12k 30 Fe 12j 4.17 .
11 Fe 12k 31 Fe 12j 4.55 .
11 Fe 12k 32 Fe 12j 4.13 .
11 Fe 12k 33 Fe 6g 2.42 .
11 Fe 12k 34 Fe 6g 4.84 .
11 Fe 12k 35 Fe 6g 4.72 .
11 Fe 12k 36 Fe 6g 2.42 .
11 Fe 12k 37 Fe 6g 6.31 .
11 Fe 12k 38 Fe 6g 4.72 .
12 Fe 12k 13 Fe 12k 5.76 .
12 Fe 12k 14 Fe 12k 4.84 .
12 Fe 12k 15 Fe 12k 4.80 .
12 Fe 12k 16 Fe 12k 4.19 .
12 Fe 12k 17 Fe 12k 5.76 .
12 Fe 12k 18 Fe 12k 2.43 .
12 Fe 12k 19 Fe 12k 4.19 .
12 Fe 12k 20 Fe 12k 2.43 .
12 Fe 12k 21 Fe 12j 4.10 .
12 Fe 12k 22 Fe 12j 2.62 .
12 Fe 12k 23 Fe 12j 2.51 .
12 Fe 12k 24 Fe 12j 4.13 .
12 Fe 12k 25 Fe 12j 4.17 .
12 Fe 12k 26 Fe 12j 4.55 .
12 Fe 12k 27 Fe 12j 4.55 .
12 Fe 12k 28 Fe 12j 2.62 .
12 Fe 12k 29 Fe 12j 4.13 .
12 Fe 12k 30 Fe 12j 4.10 .
12 Fe 12k 31 Fe 12j 4.17 .
12 Fe 12k 32 Fe 12j 2.51 .
12 Fe 12k 33 Fe 6g 6.31 .
12 Fe 12k 34 Fe 6g 4.72 .
12 Fe 12k 35 Fe 6g 4.84 .
12 Fe 12k 36 Fe 6g 4.72 .
12 Fe 12k 37 Fe 6g 2.42 .
12 Fe 12k 38 Fe 6g 2.42 .
13 Fe 12k 14 Fe 12k 4.80 .
13 Fe 12k 15 Fe 12k 2.43 .
13 Fe 12k 16 Fe 12k 3.95 .
13 Fe 12k 17 Fe 12k 4.19 .
13 Fe 12k 18 Fe 12k 6.37 .
13 Fe 12k 19 Fe 12k 5.76 .
13 Fe 12k 20 Fe 12k 4.80 .
13 Fe 12k 21 Fe 12j 4.55 .
13 Fe 12k 22 Fe 12j 4.13 .
13 Fe 12k 23 Fe 12j 4.10 .
13 Fe 12k 24 Fe 12j 2.62 .
13 Fe 12k 25 Fe 12j 2.62 .
13 Fe 12k 26 Fe 12j 4.10 .
13 Fe 12k 27 Fe 12j 2.51 .
13 Fe 12k 28 Fe 12j 4.17 .
13 Fe 12k 29 Fe 12j 4.17 .
13 Fe 12k 30 Fe 12j 2.51 .
13 Fe 12k 31 Fe 12j 4.13 .
13 Fe 12k 32 Fe 12j 4.55 .
13 Fe 12k 33 Fe 6g 2.42 .
13 Fe 12k 34 Fe 6g 4.84 .
13 Fe 12k 35 Fe 6g 4.72 .
13 Fe 12k 36 Fe 6g 2.42 .
13 Fe 12k 37 Fe 6g 6.31 .
13 Fe 12k 38 Fe 6g 4.72 .
14 Fe 12k 15 Fe 12k 5.76 .
14 Fe 12k 16 Fe 12k 2.43 .
14 Fe 12k 17 Fe 12k 4.80 .
14 Fe 12k 18 Fe 12k 4.19 .
14 Fe 12k 19 Fe 12k 2.43 .
14 Fe 12k 20 Fe 12k 4.19 .
14 Fe 12k 21 Fe 12j 2.62 .
14 Fe 12k 22 Fe 12j 4.10 .
14 Fe 12k 23 Fe 12j 4.17 .
14 Fe 12k 24 Fe 12j 4.55 .
14 Fe 12k 25 Fe 12j 2.51 .
14 Fe 12k 26 Fe 12j 4.13 .
14 Fe 12k 27 Fe 12j 4.13 .
14 Fe 12k 28 Fe 12j 4.10 .
14 Fe 12k 29 Fe 12j 4.55 .
14 Fe 12k 30 Fe 12j 2.62 .
14 Fe 12k 31 Fe 12j 2.51 .
14 Fe 12k 32 Fe 12j 4.17 .
14 Fe 12k 33 Fe 6g 6.31 .
14 Fe 12k 34 Fe 6g 4.72 .
14 Fe 12k 35 Fe 6g 4.84 .
14 Fe 12k 36 Fe 6g 4.72 .
14 Fe 12k 37 Fe 6g 2.42 .
14 Fe 12k 38 Fe 6g 2.42 .
15 Fe 12k 16 Fe 12k 4.80 .
15 Fe 12k 17 Fe 12k 4.84 .
15 Fe 12k 18 Fe 12k 5.76 .
15 Fe 12k 19 Fe 12k 6.37 .
15 Fe 12k 20 Fe 12k 3.95 .
15 Fe 12k 21 Fe 12j 4.17 .
15 Fe 12k 22 Fe 12j 2.51 .
15 Fe 12k 23 Fe 12j 4.13 .
15 Fe 12k 24 Fe 12j 2.51 .
15 Fe 12k 25 Fe 12j 4.55 .
15 Fe 12k 26 Fe 12j 4.17 .
15 Fe 12k 27 Fe 12j 2.62 .
15 Fe 12k 28 Fe 12j 4.55 .
15 Fe 12k 29 Fe 12j 4.10 .
15 Fe 12k 30 Fe 12j 4.13 .
15 Fe 12k 31 Fe 12j 4.10 .
15 Fe 12k 32 Fe 12j 2.62 .
15 Fe 12k 33 Fe 6g 2.42 .
15 Fe 12k 34 Fe 6g 2.42 .
15 Fe 12k 35 Fe 6g 4.72 .
15 Fe 12k 36 Fe 6g 4.84 .
15 Fe 12k 37 Fe 6g 4.72 .
15 Fe 12k 38 Fe 6g 6.31 .
16 Fe 12k 17 Fe 12k 5.76 .
16 Fe 12k 18 Fe 12k 4.84 .
16 Fe 12k 19 Fe 12k 4.19 .
16 Fe 12k 20 Fe 12k 2.43 .
16 Fe 12k 21 Fe 12j 4.55 .
16 Fe 12k 22 Fe 12j 4.13 .
16 Fe 12k 23 Fe 12j 4.10 .
16 Fe 12k 24 Fe 12j 2.62 .
16 Fe 12k 25 Fe 12j 2.62 .
16 Fe 12k 26 Fe 12j 4.10 .
16 Fe 12k 27 Fe 12j 2.51 .
16 Fe 12k 28 Fe 12j 4.17 .
16 Fe 12k 29 Fe 12j 4.17 .
16 Fe 12k 30 Fe 12j 2.51 .
16 Fe 12k 31 Fe 12j 4.13 .
16 Fe 12k 32 Fe 12j 4.55 .
16 Fe 12k 33 Fe 6g 4.72 .
16 Fe 12k 34 Fe 6g 6.31 .
16 Fe 12k 35 Fe 6g 2.42 .
16 Fe 12k 36 Fe 6g 4.72 .
16 Fe 12k 37 Fe 6g 4.84 .
16 Fe 12k 38 Fe 6g 2.42 .
17 Fe 12k 18 Fe 12k 4.80 .
17 Fe 12k 19 Fe 12k 3.95 .
17 Fe 12k 20 Fe 12k 6.37 .
17 Fe 12k 21 Fe 12j 2.51 .
17 Fe 12k 22 Fe 12j 4.17 .
17 Fe 12k 23 Fe 12j 4.55 .
17 Fe 12k 24 Fe 12j 4.17 .
17 Fe 12k 25 Fe 12j 4.13 .
17 Fe 12k 26 Fe 12j 2.51 .
17 Fe 12k 27 Fe 12j 4.10 .
17 Fe 12k 28 Fe 12j 4.13 .
17 Fe 12k 29 Fe 12j 2.62 .
17 Fe 12k 30 Fe 12j 4.55 .
17 Fe 12k 31 Fe 12j 2.62 .
17 Fe 12k 32 Fe 12j 4.10 .
17 Fe 12k 33 Fe 6g 2.42 .
17 Fe 12k 34 Fe 6g 2.42 .
17 Fe 12k 35 Fe 6g 4.72 .
17 Fe 12k 36 Fe 6g 4.84 .
17 Fe 12k 37 Fe 6g 4.72 .
17 Fe 12k 38 Fe 6g 6.31 .
18 Fe 12k 19 Fe 12k 2.43 .
18 Fe 12k 20 Fe 12k 4.19 .
18 Fe 12k 21 Fe 12j 4.13 .
18 Fe 12k 22 Fe 12j 4.55 .
18 Fe 12k 23 Fe 12j 2.62 .
18 Fe 12k 24 Fe 12j 4.10 .
18 Fe 12k 25 Fe 12j 4.10 .
18 Fe 12k 26 Fe 12j 2.62 .
18 Fe 12k 27 Fe 12j 4.17 .
18 Fe 12k 28 Fe 12j 2.51 .
18 Fe 12k 29 Fe 12j 2.51 .
18 Fe 12k 30 Fe 12j 4.17 .
18 Fe 12k 31 Fe 12j 4.55 .
18 Fe 12k 32 Fe 12j 4.13 .
18 Fe 12k 33 Fe 6g 4.72 .
18 Fe 12k 34 Fe 6g 6.31 .
18 Fe 12k 35 Fe 6g 2.42 .
18 Fe 12k 36 Fe 6g 4.72 .
18 Fe 12k 37 Fe 6g 4.84 .
18 Fe 12k 38 Fe 6g 2.42 .
19 Fe 12k 20 Fe 12k 4.84 .
19 Fe 12k 21 Fe 12j 2.51 .
19 Fe 12k 22 Fe 12j 4.17 .
19 Fe 12k 23 Fe 12j 4.55 .
19 Fe 12k 24 Fe 12j 4.17 .
19 Fe 12k 25 Fe 12j 4.13 .
19 Fe 12k 26 Fe 12j 2.51 .
19 Fe 12k 27 Fe 12j 4.10 .
19 Fe 12k 28 Fe 12j 4.13 .
19 Fe 12k 29 Fe 12j 2.62 .
19 Fe 12k 30 Fe 12j 4.55 .
19 Fe 12k 31 Fe 12j 2.62 .
19 Fe 12k 32 Fe 12j 4.10 .
19 Fe 12k 33 Fe 6g 4.72 .
19 Fe 12k 34 Fe 6g 4.72 .
19 Fe 12k 35 Fe 6g 2.42 .
19 Fe 12k 36 Fe 6g 6.31 .
19 Fe 12k 37 Fe 6g 2.42 .
19 Fe 12k 38 Fe 6g 4.84 .
20 Fe 12k 21 Fe 12j 4.17 .
20 Fe 12k 22 Fe 12j 2.51 .
20 Fe 12k 23 Fe 12j 4.13 .
20 Fe 12k 24 Fe 12j 2.51 .
20 Fe 12k 25 Fe 12j 4.55 .
20 Fe 12k 26 Fe 12j 4.17 .
20 Fe 12k 27 Fe 12j 2.62 .
20 Fe 12k 28 Fe 12j 4.55 .
20 Fe 12k 29 Fe 12j 4.10 .
20 Fe 12k 30 Fe 12j 4.13 .
20 Fe 12k 31 Fe 12j 4.10 .
20 Fe 12k 32 Fe 12j 2.62 .
20 Fe 12k 33 Fe 6g 4.72 .
20 Fe 12k 34 Fe 6g 4.72 .
20 Fe 12k 35 Fe 6g 2.42 .
20 Fe 12k 36 Fe 6g 6.31 .
20 Fe 12k 37 Fe 6g 2.42 .
20 Fe 12k 38 Fe 6g 4.84 .
21 Fe 12j 22 Fe 12j 4.89 .
21 Fe 12j 23 Fe 12j 4.29 .
21 Fe 12j 24 Fe 12j 6.19 .
21 Fe 12j 25 Fe 12j 5.09 .
21 Fe 12j 26 Fe 12j 2.43 .
21 Fe 12j 27 Fe 12j 4.29 .
21 Fe 12j 28 Fe 12j 6.34 .
21 Fe 12j 29 Fe 12j 5.09 .
21 Fe 12j 30 Fe 12j 3.43 .
21 Fe 12j 31 Fe 12j 4.19 .
21 Fe 12j 32 Fe 12j 2.52 .
21 Fe 12j 33 Fe 6g 4.02 .
21 Fe 12j 34 Fe 6g 2.44 .
21 Fe 12j 35 Fe 6g 4.02 .
21 Fe 12j 36 Fe 6g 4.51 .
21 Fe 12j 37 Fe 6g 2.44 .
21 Fe 12j 38 Fe 6g 4.51 .
22 Fe 12j 23 Fe 12j 5.09 .
22 Fe 12j 24 Fe 12j 2.43 .
22 Fe 12j 25 Fe 12j 4.29 .
22 Fe 12j 26 Fe 12j 6.19 .
22 Fe 12j 27 Fe 12j 5.09 .
22 Fe 12j 28 Fe 12j 3.43 .
22 Fe 12j 29 Fe 12j 4.29 .
22 Fe 12j 30 Fe 12j 6.34 .
22 Fe 12j 31 Fe 12j 2.52 .
22 Fe 12j 32 Fe 12j 4.19 .
22 Fe 12j 33 Fe 6g 4.02 .
22 Fe 12j 34 Fe 6g 2.44 .
22 Fe 12j 35 Fe 6g 4.02 .
22 Fe 12j 36 Fe 6g 4.51 .
22 Fe 12j 37 Fe 6g 2.44 .
22 Fe 12j 38 Fe 6g 4.51 .
23 Fe 12j 24 Fe 12j 6.34 .
23 Fe 12j 25 Fe 12j 4.89 .
23 Fe 12j 26 Fe 12j 3.43 .
23 Fe 12j 27 Fe 12j 4.29 .
23 Fe 12j 28 Fe 12j 4.19 .
23 Fe 12j 29 Fe 12j 5.09 .
23 Fe 12j 30 Fe 12j 2.52 .
23 Fe 12j 31 Fe 12j 6.19 .
23 Fe 12j 32 Fe 12j 2.43 .
23 Fe 12j 33 Fe 6g 4.51 .
23 Fe 12j 34 Fe 6g 4.02 .
23 Fe 12j 35 Fe 6g 4.51 .
23 Fe 12j 36 Fe 6g 2.44 .
23 Fe 12j 37 Fe 6g 4.02 .
23 Fe 12j 38 Fe 6g 2.44 .
24 Fe 12j 25 Fe 12j 3.43 .
24 Fe 12j 26 Fe 12j 4.89 .
24 Fe 12j 27 Fe 12j 4.19 .
24 Fe 12j 28 Fe 12j 4.29 .
24 Fe 12j 29 Fe 12j 2.52 .
24 Fe 12j 30 Fe 12j 5.09 .
24 Fe 12j 31 Fe 12j 4.29 .
24 Fe 12j 32 Fe 12j 5.09 .
24 Fe 12j 33 Fe 6g 2.44 .
24 Fe 12j 34 Fe 6g 4.02 .
24 Fe 12j 35 Fe 6g 2.44 .
24 Fe 12j 36 Fe 6g 4.51 .
24 Fe 12j 37 Fe 6g 4.02 .
24 Fe 12j 38 Fe 6g 4.51 .
25 Fe 12j 26 Fe 12j 6.34 .
25 Fe 12j 27 Fe 12j 5.09 .
25 Fe 12j 28 Fe 12j 2.52 .
25 Fe 12j 29 Fe 12j 4.29 .
25 Fe 12j 30 Fe 12j 4.19 .
25 Fe 12j 31 Fe 12j 2.43 .
25 Fe 12j 32 Fe 12j 6.19 .
25 Fe 12j 33 Fe 6g 4.51 .
25 Fe 12j 34 Fe 6g 4.02 .
25 Fe 12j 35 Fe 6g 4.51 .
25 Fe 12j 36 Fe 6g 2.44 .
25 Fe 12j 37 Fe 6g 4.02 .
25 Fe 12j 38 Fe 6g 2.44 .
26 Fe 12j 27 Fe 12j 2.52 .
26 Fe 12j 28 Fe 12j 5.09 .
26 Fe 12j 29 Fe 12j 4.19 .
26 Fe 12j 30 Fe 12j 4.29 .
26 Fe 12j 31 Fe 12j 5.09 .
26 Fe 12j 32 Fe 12j 4.29 .
26 Fe 12j 33 Fe 6g 2.44 .
26 Fe 12j 34 Fe 6g 4.02 .
26 Fe 12j 35 Fe 6g 2.44 .
26 Fe 12j 36 Fe 6g 4.51 .
26 Fe 12j 37 Fe 6g 4.02 .
26 Fe 12j 38 Fe 6g 4.51 .
27 Fe 12j 28 Fe 12j 6.19 .
27 Fe 12j 29 Fe 12j 4.89 .
27 Fe 12j 30 Fe 12j 2.43 .
27 Fe 12j 31 Fe 12j 6.34 .
27 Fe 12j 32 Fe 12j 3.43 .
27 Fe 12j 33 Fe 6g 2.44 .
27 Fe 12j 34 Fe 6g 4.51 .
27 Fe 12j 35 Fe 6g 2.44 .
27 Fe 12j 36 Fe 6g 4.02 .
27 Fe 12j 37 Fe 6g 4.51 .
27 Fe 12j 38 Fe 6g 4.02 .
28 Fe 12j 29 Fe 12j 2.43 .
28 Fe 12j 30 Fe 12j 4.89 .
28 Fe 12j 31 Fe 12j 4.29 .
28 Fe 12j 32 Fe 12j 5.09 .
28 Fe 12j 33 Fe 6g 4.02 .
28 Fe 12j 34 Fe 6g 4.51 .
28 Fe 12j 35 Fe 6g 4.02 .
28 Fe 12j 36 Fe 6g 2.44 .
28 Fe 12j 37 Fe 6g 4.51 .
28 Fe 12j 38 Fe 6g 2.44 .
29 Fe 12j 30 Fe 12j 6.19 .
29 Fe 12j 31 Fe 12j 3.43 .
29 Fe 12j 32 Fe 12j 6.34 .
29 Fe 12j 33 Fe 6g 2.44 .
29 Fe 12j 34 Fe 6g 4.51 .
29 Fe 12j 35 Fe 6g 2.44 .
29 Fe 12j 36 Fe 6g 4.02 .
29 Fe 12j 37 Fe 6g 4.51 .
29 Fe 12j 38 Fe 6g 4.02 .
30 Fe 12j 31 Fe 12j 5.09 .
30 Fe 12j 32 Fe 12j 4.29 .
30 Fe 12j 33 Fe 6g 4.02 .
30 Fe 12j 34 Fe 6g 4.51 .
30 Fe 12j 35 Fe 6g 4.02 .
30 Fe 12j 36 Fe 6g 2.44 .
30 Fe 12j 37 Fe 6g 4.51 .
30 Fe 12j 38 Fe 6g 2.44 .
31 Fe 12j 32 Fe 12j 4.89 .
31 Fe 12j 33 Fe 6g 4.51 .
31 Fe 12j 34 Fe 6g 2.44 .
31 Fe 12j 35 Fe 6g 4.51 .
31 Fe 12j 36 Fe 6g 4.02 .
31 Fe 12j 37 Fe 6g 2.44 .
31 Fe 12j 38 Fe 6g 4.02 .
32 Fe 12j 33 Fe 6g 4.51 .
32 Fe 12j 34 Fe 6g 2.44 .
32 Fe 12j 35 Fe 6g 4.51 .
32 Fe 12j 36 Fe 6g 4.02 .
32 Fe 12j 37 Fe 6g 2.44 .
32 Fe 12j 38 Fe 6g 4.02 .
33 Fe 6g 34 Fe 6g 4.19 .
33 Fe 6g 35 Fe 6g 4.15 .
33 Fe 6g 36 Fe 6g 4.19 .
33 Fe 6g 37 Fe 6g 5.90 .
33 Fe 6g 38 Fe 6g 5.90 .
34 Fe 6g 35 Fe 6g 5.90 .
34 Fe 6g 36 Fe 6g 4.19 .
34 Fe 6g 37 Fe 6g 4.15 .
34 Fe 6g 38 Fe 6g 5.90 .
35 Fe 6g 36 Fe 6g 5.90 .
35 Fe 6g 37 Fe 6g 4.19 .
35 Fe 6g 38 Fe 6g 4.19 .
36 Fe 6g 37 Fe 6g 5.90 .
36 Fe 6g 38 Fe 6g 4.15 .
37 Fe 6g 38 Fe 6g 4.19 .
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:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

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-1207800
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