Material:

Y2Fe17

ID:

MMD-1101

Explore database:

Compounds with the same formula: Y2Fe17 (2 entries found)
Compounds with the same elements: Y-Fe (10 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

Y2Fe17

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)

8.4809

b (Å)

8.4809

c (Å)

8.2602

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

514.528

Density (g/cm3)

7.275

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-14.8 meV/atom

Formation energy above hull

20.3 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Y2Fe17

2 entries found

Compounds with the same elements: Y-Fe

10 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

76.63 μB/cell

Averaged magnetic moment

2.02 μB/atom

Magnetic polarization, Js = μ0Ms

1.74 T (= 1384.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-1.12 MJ/m3 (= -3.62 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

0.68

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Y 2b 0.000000 0.000000 0.250000 -0.22 . .
2 Y 2b 0.000000 0.000000 0.750000 -0.22 . .
3 Y 2d 0.333333 0.666667 0.750000 -0.22 . .
4 Y 2d 0.666667 0.333333 0.250000 -0.22 . .
5 Fe 4f 0.333333 0.666667 0.393228 2.62 . .
6 Fe 4f 0.666667 0.333333 0.606772 2.62 . .
7 Fe 4f 0.666667 0.333333 0.893228 2.62 . .
8 Fe 4f 0.333333 0.666667 0.106772 2.62 . .
9 Fe 6g 0.500000 0.500000 0.500000 2.06 . .
10 Fe 6g 0.500000 0.000000 0.500000 2.06 . .
11 Fe 6g 0.000000 0.500000 0.500000 2.06 . .
12 Fe 6g 0.500000 0.500000 0.000000 2.06 . .
13 Fe 6g 0.500000 0.000000 0.000000 2.06 . .
14 Fe 6g 0.000000 0.500000 0.000000 2.06 . .
15 Fe 12j 0.329595 0.369419 0.250000 2.42 . .
16 Fe 12j 0.630581 0.960176 0.250000 2.42 . .
17 Fe 12j 0.039824 0.670405 0.250000 2.42 . .
18 Fe 12j 0.630581 0.670405 0.250000 2.42 . .
19 Fe 12j 0.039824 0.369419 0.250000 2.42 . .
20 Fe 12j 0.329595 0.960176 0.250000 2.42 . .
21 Fe 12j 0.670405 0.630581 0.750000 2.42 . .
22 Fe 12j 0.369419 0.039824 0.750000 2.42 . .
23 Fe 12j 0.960176 0.329595 0.750000 2.42 . .
24 Fe 12j 0.369419 0.329595 0.750000 2.42 . .
25 Fe 12j 0.960176 0.630581 0.750000 2.42 . .
26 Fe 12j 0.670405 0.039824 0.750000 2.42 . .
27 Fe 12k 0.166285 0.833715 0.515638 2.31 . .
28 Fe 12k 0.166285 0.332570 0.515638 2.31 . .
29 Fe 12k 0.667430 0.833715 0.515638 2.31 . .
30 Fe 12k 0.833715 0.166285 0.484362 2.31 . .
31 Fe 12k 0.833715 0.667430 0.484362 2.31 . .
32 Fe 12k 0.332570 0.166285 0.484362 2.31 . .
33 Fe 12k 0.833715 0.166285 0.015638 2.31 . .
34 Fe 12k 0.833715 0.667430 0.015638 2.31 . .
35 Fe 12k 0.332570 0.166285 0.015638 2.31 . .
36 Fe 12k 0.166285 0.833715 0.984362 2.31 . .
37 Fe 12k 0.166285 0.332570 0.984362 2.31 . .
38 Fe 12k 0.667430 0.833715 0.984362 2.31 . .
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 2b 2 Y 2b 4.13 .
1 Y 2b 3 Y 2d 6.41 .
1 Y 2b 4 Y 2d 4.90 .
1 Y 2b 5 Fe 4f 5.04 .
1 Y 2b 6 Fe 4f 5.71 .
1 Y 2b 7 Fe 4f 5.71 .
1 Y 2b 8 Fe 4f 5.04 .
1 Y 2b 9 Fe 6g 4.72 .
1 Y 2b 10 Fe 6g 4.72 .
1 Y 2b 11 Fe 6g 4.72 .
1 Y 2b 12 Fe 6g 4.72 .
1 Y 2b 13 Fe 6g 4.72 .
1 Y 2b 14 Fe 6g 4.72 .
1 Y 2b 15 Fe 12j 2.98 .
1 Y 2b 16 Fe 12j 2.98 .
1 Y 2b 17 Fe 12j 2.98 .
1 Y 2b 18 Fe 12j 2.98 .
1 Y 2b 19 Fe 12j 2.98 .
1 Y 2b 20 Fe 12j 2.98 .
1 Y 2b 21 Fe 12j 5.09 .
1 Y 2b 22 Fe 12j 5.09 .
1 Y 2b 23 Fe 12j 5.09 .
1 Y 2b 24 Fe 12j 5.09 .
1 Y 2b 25 Fe 12j 5.09 .
1 Y 2b 26 Fe 12j 5.09 .
1 Y 2b 27 Fe 12k 3.28 .
1 Y 2b 28 Fe 12k 3.28 .
1 Y 2b 29 Fe 12k 3.28 .
1 Y 2b 30 Fe 12k 3.12 .
1 Y 2b 31 Fe 12k 3.12 .
1 Y 2b 32 Fe 12k 3.12 .
1 Y 2b 33 Fe 12k 3.12 .
1 Y 2b 34 Fe 12k 3.12 .
1 Y 2b 35 Fe 12k 3.12 .
1 Y 2b 36 Fe 12k 3.28 .
1 Y 2b 37 Fe 12k 3.28 .
1 Y 2b 38 Fe 12k 3.28 .
2 Y 2b 3 Y 2d 4.90 .
2 Y 2b 4 Y 2d 6.41 .
2 Y 2b 5 Fe 4f 5.71 .
2 Y 2b 6 Fe 4f 5.04 .
2 Y 2b 7 Fe 4f 5.04 .
2 Y 2b 8 Fe 4f 5.71 .
2 Y 2b 9 Fe 6g 4.72 .
2 Y 2b 10 Fe 6g 4.72 .
2 Y 2b 11 Fe 6g 4.72 .
2 Y 2b 12 Fe 6g 4.72 .
2 Y 2b 13 Fe 6g 4.72 .
2 Y 2b 14 Fe 6g 4.72 .
2 Y 2b 15 Fe 12j 5.09 .
2 Y 2b 16 Fe 12j 5.09 .
2 Y 2b 17 Fe 12j 5.09 .
2 Y 2b 18 Fe 12j 5.09 .
2 Y 2b 19 Fe 12j 5.09 .
2 Y 2b 20 Fe 12j 5.09 .
2 Y 2b 21 Fe 12j 2.98 .
2 Y 2b 22 Fe 12j 2.98 .
2 Y 2b 23 Fe 12j 2.98 .
2 Y 2b 24 Fe 12j 2.98 .
2 Y 2b 25 Fe 12j 2.98 .
2 Y 2b 26 Fe 12j 2.98 .
2 Y 2b 27 Fe 12k 3.12 .
2 Y 2b 28 Fe 12k 3.12 .
2 Y 2b 29 Fe 12k 3.12 .
2 Y 2b 30 Fe 12k 3.28 .
2 Y 2b 31 Fe 12k 3.28 .
2 Y 2b 32 Fe 12k 3.28 .
2 Y 2b 33 Fe 12k 3.28 .
2 Y 2b 34 Fe 12k 3.28 .
2 Y 2b 35 Fe 12k 3.28 .
2 Y 2b 36 Fe 12k 3.12 .
2 Y 2b 37 Fe 12k 3.12 .
2 Y 2b 38 Fe 12k 3.12 .
3 Y 2d 4 Y 2d 6.41 .
3 Y 2d 5 Fe 4f 2.95 .
3 Y 2d 6 Fe 4f 5.04 .
3 Y 2d 7 Fe 4f 5.04 .
3 Y 2d 8 Fe 4f 2.95 .
3 Y 2d 9 Fe 6g 3.20 .
3 Y 2d 10 Fe 6g 3.20 .
3 Y 2d 11 Fe 6g 3.20 .
3 Y 2d 12 Fe 6g 3.20 .
3 Y 2d 13 Fe 6g 3.20 .
3 Y 2d 14 Fe 6g 3.20 .
3 Y 2d 15 Fe 12j 4.83 .
3 Y 2d 16 Fe 12j 4.83 .
3 Y 2d 17 Fe 12j 4.83 .
3 Y 2d 18 Fe 12j 4.83 .
3 Y 2d 19 Fe 12j 4.83 .
3 Y 2d 20 Fe 12j 4.83 .
3 Y 2d 21 Fe 12j 3.02 .
3 Y 2d 22 Fe 12j 3.02 .
3 Y 2d 23 Fe 12j 3.02 .
3 Y 2d 24 Fe 12j 3.02 .
3 Y 2d 25 Fe 12j 3.02 .
3 Y 2d 26 Fe 12j 3.02 .
3 Y 2d 27 Fe 12k 3.13 .
3 Y 2d 28 Fe 12k 3.13 .
3 Y 2d 29 Fe 12k 3.13 .
3 Y 2d 30 Fe 12k 4.77 .
3 Y 2d 31 Fe 12k 4.77 .
3 Y 2d 32 Fe 12k 4.77 .
3 Y 2d 33 Fe 12k 4.77 .
3 Y 2d 34 Fe 12k 4.77 .
3 Y 2d 35 Fe 12k 4.77 .
3 Y 2d 36 Fe 12k 3.13 .
3 Y 2d 37 Fe 12k 3.13 .
3 Y 2d 38 Fe 12k 3.13 .
4 Y 2d 5 Fe 4f 5.04 .
4 Y 2d 6 Fe 4f 2.95 .
4 Y 2d 7 Fe 4f 2.95 .
4 Y 2d 8 Fe 4f 5.04 .
4 Y 2d 9 Fe 6g 3.20 .
4 Y 2d 10 Fe 6g 3.20 .
4 Y 2d 11 Fe 6g 3.20 .
4 Y 2d 12 Fe 6g 3.20 .
4 Y 2d 13 Fe 6g 3.20 .
4 Y 2d 14 Fe 6g 3.20 .
4 Y 2d 15 Fe 12j 3.02 .
4 Y 2d 16 Fe 12j 3.02 .
4 Y 2d 17 Fe 12j 3.02 .
4 Y 2d 18 Fe 12j 3.02 .
4 Y 2d 19 Fe 12j 3.02 .
4 Y 2d 20 Fe 12j 3.02 .
4 Y 2d 21 Fe 12j 4.83 .
4 Y 2d 22 Fe 12j 4.83 .
4 Y 2d 23 Fe 12j 4.83 .
4 Y 2d 24 Fe 12j 4.83 .
4 Y 2d 25 Fe 12j 4.83 .
4 Y 2d 26 Fe 12j 4.83 .
4 Y 2d 27 Fe 12k 4.77 .
4 Y 2d 28 Fe 12k 4.77 .
4 Y 2d 29 Fe 12k 4.77 .
4 Y 2d 30 Fe 12k 3.13 .
4 Y 2d 31 Fe 12k 3.13 .
4 Y 2d 32 Fe 12k 3.13 .
4 Y 2d 33 Fe 12k 3.13 .
4 Y 2d 34 Fe 12k 3.13 .
4 Y 2d 35 Fe 12k 3.13 .
4 Y 2d 36 Fe 12k 4.77 .
4 Y 2d 37 Fe 12k 4.77 .
4 Y 2d 38 Fe 12k 4.77 .
5 Fe 4f 6 Fe 4f 5.20 .
5 Fe 4f 7 Fe 4f 6.41 .
5 Fe 4f 8 Fe 4f 2.37 .
5 Fe 4f 9 Fe 6g 2.60 .
5 Fe 4f 10 Fe 6g 2.60 .
5 Fe 4f 11 Fe 6g 2.60 .
5 Fe 4f 12 Fe 6g 4.07 .
5 Fe 4f 13 Fe 6g 4.07 .
5 Fe 4f 14 Fe 6g 4.07 .
5 Fe 4f 15 Fe 12j 2.77 .
5 Fe 4f 16 Fe 12j 2.77 .
5 Fe 4f 17 Fe 12j 2.77 .
5 Fe 4f 18 Fe 12j 2.77 .
5 Fe 4f 19 Fe 12j 2.77 .
5 Fe 4f 20 Fe 12j 2.77 .
5 Fe 4f 21 Fe 12j 4.22 .
5 Fe 4f 22 Fe 12j 4.22 .
5 Fe 4f 23 Fe 12j 4.22 .
5 Fe 4f 24 Fe 12j 4.22 .
5 Fe 4f 25 Fe 12j 4.22 .
5 Fe 4f 26 Fe 12j 4.22 .
5 Fe 4f 27 Fe 12k 2.65 .
5 Fe 4f 28 Fe 12k 2.65 .
5 Fe 4f 29 Fe 12k 2.65 .
5 Fe 4f 30 Fe 12k 4.31 .
5 Fe 4f 31 Fe 12k 4.31 .
5 Fe 4f 32 Fe 12k 4.31 .
5 Fe 4f 33 Fe 12k 5.26 .
5 Fe 4f 34 Fe 12k 5.26 .
5 Fe 4f 35 Fe 12k 5.26 .
5 Fe 4f 36 Fe 12k 4.17 .
5 Fe 4f 37 Fe 12k 4.17 .
5 Fe 4f 38 Fe 12k 4.17 .
6 Fe 4f 7 Fe 4f 2.37 .
6 Fe 4f 8 Fe 4f 6.41 .
6 Fe 4f 9 Fe 6g 2.60 .
6 Fe 4f 10 Fe 6g 2.60 .
6 Fe 4f 11 Fe 6g 2.60 .
6 Fe 4f 12 Fe 6g 4.07 .
6 Fe 4f 13 Fe 6g 4.07 .
6 Fe 4f 14 Fe 6g 4.07 .
6 Fe 4f 15 Fe 12j 4.22 .
6 Fe 4f 16 Fe 12j 4.22 .
6 Fe 4f 17 Fe 12j 4.22 .
6 Fe 4f 18 Fe 12j 4.22 .
6 Fe 4f 19 Fe 12j 4.22 .
6 Fe 4f 20 Fe 12j 4.22 .
6 Fe 4f 21 Fe 12j 2.77 .
6 Fe 4f 22 Fe 12j 2.77 .
6 Fe 4f 23 Fe 12j 2.77 .
6 Fe 4f 24 Fe 12j 2.77 .
6 Fe 4f 25 Fe 12j 2.77 .
6 Fe 4f 26 Fe 12j 2.77 .
6 Fe 4f 27 Fe 12k 4.31 .
6 Fe 4f 28 Fe 12k 4.31 .
6 Fe 4f 29 Fe 12k 4.31 .
6 Fe 4f 30 Fe 12k 2.65 .
6 Fe 4f 31 Fe 12k 2.65 .
6 Fe 4f 32 Fe 12k 2.65 .
6 Fe 4f 33 Fe 12k 4.17 .
6 Fe 4f 34 Fe 12k 4.17 .
6 Fe 4f 35 Fe 12k 4.17 .
6 Fe 4f 36 Fe 12k 5.26 .
6 Fe 4f 37 Fe 12k 5.26 .
6 Fe 4f 38 Fe 12k 5.26 .
7 Fe 4f 8 Fe 4f 5.20 .
7 Fe 4f 9 Fe 6g 4.07 .
7 Fe 4f 10 Fe 6g 4.07 .
7 Fe 4f 11 Fe 6g 4.07 .
7 Fe 4f 12 Fe 6g 2.60 .
7 Fe 4f 13 Fe 6g 2.60 .
7 Fe 4f 14 Fe 6g 2.60 .
7 Fe 4f 15 Fe 12j 4.22 .
7 Fe 4f 16 Fe 12j 4.22 .
7 Fe 4f 17 Fe 12j 4.22 .
7 Fe 4f 18 Fe 12j 4.22 .
7 Fe 4f 19 Fe 12j 4.22 .
7 Fe 4f 20 Fe 12j 4.22 .
7 Fe 4f 21 Fe 12j 2.77 .
7 Fe 4f 22 Fe 12j 2.77 .
7 Fe 4f 23 Fe 12j 2.77 .
7 Fe 4f 24 Fe 12j 2.77 .
7 Fe 4f 25 Fe 12j 2.77 .
7 Fe 4f 26 Fe 12j 2.77 .
7 Fe 4f 27 Fe 12k 5.26 .
7 Fe 4f 28 Fe 12k 5.26 .
7 Fe 4f 29 Fe 12k 5.26 .
7 Fe 4f 30 Fe 12k 4.17 .
7 Fe 4f 31 Fe 12k 4.17 .
7 Fe 4f 32 Fe 12k 4.17 .
7 Fe 4f 33 Fe 12k 2.65 .
7 Fe 4f 34 Fe 12k 2.65 .
7 Fe 4f 35 Fe 12k 2.65 .
7 Fe 4f 36 Fe 12k 4.31 .
7 Fe 4f 37 Fe 12k 4.31 .
7 Fe 4f 38 Fe 12k 4.31 .
8 Fe 4f 9 Fe 6g 4.07 .
8 Fe 4f 10 Fe 6g 4.07 .
8 Fe 4f 11 Fe 6g 4.07 .
8 Fe 4f 12 Fe 6g 2.60 .
8 Fe 4f 13 Fe 6g 2.60 .
8 Fe 4f 14 Fe 6g 2.60 .
8 Fe 4f 15 Fe 12j 2.77 .
8 Fe 4f 16 Fe 12j 2.77 .
8 Fe 4f 17 Fe 12j 2.77 .
8 Fe 4f 18 Fe 12j 2.77 .
8 Fe 4f 19 Fe 12j 2.77 .
8 Fe 4f 20 Fe 12j 2.77 .
8 Fe 4f 21 Fe 12j 4.22 .
8 Fe 4f 22 Fe 12j 4.22 .
8 Fe 4f 23 Fe 12j 4.22 .
8 Fe 4f 24 Fe 12j 4.22 .
8 Fe 4f 25 Fe 12j 4.22 .
8 Fe 4f 26 Fe 12j 4.22 .
8 Fe 4f 27 Fe 12k 4.17 .
8 Fe 4f 28 Fe 12k 4.17 .
8 Fe 4f 29 Fe 12k 4.17 .
8 Fe 4f 30 Fe 12k 5.26 .
8 Fe 4f 31 Fe 12k 5.26 .
8 Fe 4f 32 Fe 12k 5.26 .
8 Fe 4f 33 Fe 12k 4.31 .
8 Fe 4f 34 Fe 12k 4.31 .
8 Fe 4f 35 Fe 12k 4.31 .
8 Fe 4f 36 Fe 12k 2.65 .
8 Fe 4f 37 Fe 12k 2.65 .
8 Fe 4f 38 Fe 12k 2.65 .
9 Fe 6g 10 Fe 6g 4.24 .
9 Fe 6g 11 Fe 6g 4.24 .
9 Fe 6g 12 Fe 6g 4.13 .
9 Fe 6g 13 Fe 6g 5.92 .
9 Fe 6g 14 Fe 6g 5.92 .
9 Fe 6g 15 Fe 12j 2.45 .
9 Fe 6g 16 Fe 12j 4.05 .
9 Fe 6g 17 Fe 12j 4.55 .
9 Fe 6g 18 Fe 12j 2.45 .
9 Fe 6g 19 Fe 12j 4.05 .
9 Fe 6g 20 Fe 12j 4.55 .
9 Fe 6g 21 Fe 12j 2.45 .
9 Fe 6g 22 Fe 12j 4.05 .
9 Fe 6g 23 Fe 12j 4.55 .
9 Fe 6g 24 Fe 12j 2.45 .
9 Fe 6g 25 Fe 12j 4.05 .
9 Fe 6g 26 Fe 12j 4.55 .
9 Fe 6g 27 Fe 12k 4.90 .
9 Fe 6g 28 Fe 12k 2.45 .
9 Fe 6g 29 Fe 12k 2.45 .
9 Fe 6g 30 Fe 12k 4.90 .
9 Fe 6g 31 Fe 12k 2.45 .
9 Fe 6g 32 Fe 12k 2.45 .
9 Fe 6g 33 Fe 12k 6.32 .
9 Fe 6g 34 Fe 12k 4.69 .
9 Fe 6g 35 Fe 12k 4.69 .
9 Fe 6g 36 Fe 12k 6.32 .
9 Fe 6g 37 Fe 12k 4.69 .
9 Fe 6g 38 Fe 12k 4.69 .
10 Fe 6g 11 Fe 6g 4.24 .
10 Fe 6g 12 Fe 6g 5.92 .
10 Fe 6g 13 Fe 6g 4.13 .
10 Fe 6g 14 Fe 6g 5.92 .
10 Fe 6g 15 Fe 12j 4.55 .
10 Fe 6g 16 Fe 12j 2.45 .
10 Fe 6g 17 Fe 12j 4.05 .
10 Fe 6g 18 Fe 12j 4.05 .
10 Fe 6g 19 Fe 12j 4.55 .
10 Fe 6g 20 Fe 12j 2.45 .
10 Fe 6g 21 Fe 12j 4.55 .
10 Fe 6g 22 Fe 12j 2.45 .
10 Fe 6g 23 Fe 12j 4.05 .
10 Fe 6g 24 Fe 12j 4.05 .
10 Fe 6g 25 Fe 12j 4.55 .
10 Fe 6g 26 Fe 12j 2.45 .
10 Fe 6g 27 Fe 12k 2.45 .
10 Fe 6g 28 Fe 12k 4.90 .
10 Fe 6g 29 Fe 12k 2.45 .
10 Fe 6g 30 Fe 12k 2.45 .
10 Fe 6g 31 Fe 12k 4.90 .
10 Fe 6g 32 Fe 12k 2.45 .
10 Fe 6g 33 Fe 12k 4.69 .
10 Fe 6g 34 Fe 12k 6.32 .
10 Fe 6g 35 Fe 12k 4.69 .
10 Fe 6g 36 Fe 12k 4.69 .
10 Fe 6g 37 Fe 12k 6.32 .
10 Fe 6g 38 Fe 12k 4.69 .
11 Fe 6g 12 Fe 6g 5.92 .
11 Fe 6g 13 Fe 6g 5.92 .
11 Fe 6g 14 Fe 6g 4.13 .
11 Fe 6g 15 Fe 12j 4.05 .
11 Fe 6g 16 Fe 12j 4.55 .
11 Fe 6g 17 Fe 12j 2.45 .
11 Fe 6g 18 Fe 12j 4.55 .
11 Fe 6g 19 Fe 12j 2.45 .
11 Fe 6g 20 Fe 12j 4.05 .
11 Fe 6g 21 Fe 12j 4.05 .
11 Fe 6g 22 Fe 12j 4.55 .
11 Fe 6g 23 Fe 12j 2.45 .
11 Fe 6g 24 Fe 12j 4.55 .
11 Fe 6g 25 Fe 12j 2.45 .
11 Fe 6g 26 Fe 12j 4.05 .
11 Fe 6g 27 Fe 12k 2.45 .
11 Fe 6g 28 Fe 12k 2.45 .
11 Fe 6g 29 Fe 12k 4.90 .
11 Fe 6g 30 Fe 12k 2.45 .
11 Fe 6g 31 Fe 12k 2.45 .
11 Fe 6g 32 Fe 12k 4.90 .
11 Fe 6g 33 Fe 12k 4.69 .
11 Fe 6g 34 Fe 12k 4.69 .
11 Fe 6g 35 Fe 12k 6.32 .
11 Fe 6g 36 Fe 12k 4.69 .
11 Fe 6g 37 Fe 12k 4.69 .
11 Fe 6g 38 Fe 12k 6.32 .
12 Fe 6g 13 Fe 6g 4.24 .
12 Fe 6g 14 Fe 6g 4.24 .
12 Fe 6g 15 Fe 12j 2.45 .
12 Fe 6g 16 Fe 12j 4.05 .
12 Fe 6g 17 Fe 12j 4.55 .
12 Fe 6g 18 Fe 12j 2.45 .
12 Fe 6g 19 Fe 12j 4.05 .
12 Fe 6g 20 Fe 12j 4.55 .
12 Fe 6g 21 Fe 12j 2.45 .
12 Fe 6g 22 Fe 12j 4.05 .
12 Fe 6g 23 Fe 12j 4.55 .
12 Fe 6g 24 Fe 12j 2.45 .
12 Fe 6g 25 Fe 12j 4.05 .
12 Fe 6g 26 Fe 12j 4.55 .
12 Fe 6g 27 Fe 12k 6.32 .
12 Fe 6g 28 Fe 12k 4.69 .
12 Fe 6g 29 Fe 12k 4.69 .
12 Fe 6g 30 Fe 12k 6.32 .
12 Fe 6g 31 Fe 12k 4.69 .
12 Fe 6g 32 Fe 12k 4.69 .
12 Fe 6g 33 Fe 12k 4.90 .
12 Fe 6g 34 Fe 12k 2.45 .
12 Fe 6g 35 Fe 12k 2.45 .
12 Fe 6g 36 Fe 12k 4.90 .
12 Fe 6g 37 Fe 12k 2.45 .
12 Fe 6g 38 Fe 12k 2.45 .
13 Fe 6g 14 Fe 6g 4.24 .
13 Fe 6g 15 Fe 12j 4.55 .
13 Fe 6g 16 Fe 12j 2.45 .
13 Fe 6g 17 Fe 12j 4.05 .
13 Fe 6g 18 Fe 12j 4.05 .
13 Fe 6g 19 Fe 12j 4.55 .
13 Fe 6g 20 Fe 12j 2.45 .
13 Fe 6g 21 Fe 12j 4.55 .
13 Fe 6g 22 Fe 12j 2.45 .
13 Fe 6g 23 Fe 12j 4.05 .
13 Fe 6g 24 Fe 12j 4.05 .
13 Fe 6g 25 Fe 12j 4.55 .
13 Fe 6g 26 Fe 12j 2.45 .
13 Fe 6g 27 Fe 12k 4.69 .
13 Fe 6g 28 Fe 12k 6.32 .
13 Fe 6g 29 Fe 12k 4.69 .
13 Fe 6g 30 Fe 12k 4.69 .
13 Fe 6g 31 Fe 12k 6.32 .
13 Fe 6g 32 Fe 12k 4.69 .
13 Fe 6g 33 Fe 12k 2.45 .
13 Fe 6g 34 Fe 12k 4.90 .
13 Fe 6g 35 Fe 12k 2.45 .
13 Fe 6g 36 Fe 12k 2.45 .
13 Fe 6g 37 Fe 12k 4.90 .
13 Fe 6g 38 Fe 12k 2.45 .
14 Fe 6g 15 Fe 12j 4.05 .
14 Fe 6g 16 Fe 12j 4.55 .
14 Fe 6g 17 Fe 12j 2.45 .
14 Fe 6g 18 Fe 12j 4.55 .
14 Fe 6g 19 Fe 12j 2.45 .
14 Fe 6g 20 Fe 12j 4.05 .
14 Fe 6g 21 Fe 12j 4.05 .
14 Fe 6g 22 Fe 12j 4.55 .
14 Fe 6g 23 Fe 12j 2.45 .
14 Fe 6g 24 Fe 12j 4.55 .
14 Fe 6g 25 Fe 12j 2.45 .
14 Fe 6g 26 Fe 12j 4.05 .
14 Fe 6g 27 Fe 12k 4.69 .
14 Fe 6g 28 Fe 12k 4.69 .
14 Fe 6g 29 Fe 12k 6.32 .
14 Fe 6g 30 Fe 12k 4.69 .
14 Fe 6g 31 Fe 12k 4.69 .
14 Fe 6g 32 Fe 12k 6.32 .
14 Fe 6g 33 Fe 12k 2.45 .
14 Fe 6g 34 Fe 12k 2.45 .
14 Fe 6g 35 Fe 12k 4.90 .
14 Fe 6g 36 Fe 12k 2.45 .
14 Fe 6g 37 Fe 12k 2.45 .
14 Fe 6g 38 Fe 12k 4.90 .
15 Fe 12j 16 Fe 12j 4.34 .
15 Fe 12j 17 Fe 12j 4.34 .
15 Fe 12j 18 Fe 12j 2.55 .
15 Fe 12j 19 Fe 12j 2.46 .
15 Fe 12j 20 Fe 12j 3.47 .
15 Fe 12j 21 Fe 12j 4.89 .
15 Fe 12j 22 Fe 12j 5.09 .
15 Fe 12j 23 Fe 12j 5.09 .
15 Fe 12j 24 Fe 12j 4.17 .
15 Fe 12j 25 Fe 12j 6.22 .
15 Fe 12j 26 Fe 12j 6.36 .
15 Fe 12j 27 Fe 12k 4.59 .
15 Fe 12j 28 Fe 12k 2.53 .
15 Fe 12j 29 Fe 12k 4.15 .
15 Fe 12j 30 Fe 12k 4.14 .
15 Fe 12j 31 Fe 12k 4.20 .
15 Fe 12j 32 Fe 12k 2.60 .
15 Fe 12j 33 Fe 12k 4.14 .
15 Fe 12j 34 Fe 12k 4.20 .
15 Fe 12j 35 Fe 12k 2.60 .
15 Fe 12j 36 Fe 12k 4.59 .
15 Fe 12j 37 Fe 12k 2.53 .
15 Fe 12j 38 Fe 12k 4.15 .
16 Fe 12j 17 Fe 12j 4.34 .
16 Fe 12j 18 Fe 12j 2.46 .
16 Fe 12j 19 Fe 12j 3.47 .
16 Fe 12j 20 Fe 12j 2.55 .
16 Fe 12j 21 Fe 12j 5.09 .
16 Fe 12j 22 Fe 12j 4.89 .
16 Fe 12j 23 Fe 12j 5.09 .
16 Fe 12j 24 Fe 12j 6.22 .
16 Fe 12j 25 Fe 12j 6.36 .
16 Fe 12j 26 Fe 12j 4.17 .
16 Fe 12j 27 Fe 12k 4.15 .
16 Fe 12j 28 Fe 12k 4.59 .
16 Fe 12j 29 Fe 12k 2.53 .
16 Fe 12j 30 Fe 12k 2.60 .
16 Fe 12j 31 Fe 12k 4.14 .
16 Fe 12j 32 Fe 12k 4.20 .
16 Fe 12j 33 Fe 12k 2.60 .
16 Fe 12j 34 Fe 12k 4.14 .
16 Fe 12j 35 Fe 12k 4.20 .
16 Fe 12j 36 Fe 12k 4.15 .
16 Fe 12j 37 Fe 12k 4.59 .
16 Fe 12j 38 Fe 12k 2.53 .
17 Fe 12j 18 Fe 12j 3.47 .
17 Fe 12j 19 Fe 12j 2.55 .
17 Fe 12j 20 Fe 12j 2.46 .
17 Fe 12j 21 Fe 12j 5.09 .
17 Fe 12j 22 Fe 12j 5.09 .
17 Fe 12j 23 Fe 12j 4.89 .
17 Fe 12j 24 Fe 12j 6.36 .
17 Fe 12j 25 Fe 12j 4.17 .
17 Fe 12j 26 Fe 12j 6.22 .
17 Fe 12j 27 Fe 12k 2.53 .
17 Fe 12j 28 Fe 12k 4.15 .
17 Fe 12j 29 Fe 12k 4.59 .
17 Fe 12j 30 Fe 12k 4.20 .
17 Fe 12j 31 Fe 12k 2.60 .
17 Fe 12j 32 Fe 12k 4.14 .
17 Fe 12j 33 Fe 12k 4.20 .
17 Fe 12j 34 Fe 12k 2.60 .
17 Fe 12j 35 Fe 12k 4.14 .
17 Fe 12j 36 Fe 12k 2.53 .
17 Fe 12j 37 Fe 12k 4.15 .
17 Fe 12j 38 Fe 12k 4.59 .
18 Fe 12j 19 Fe 12j 4.34 .
18 Fe 12j 20 Fe 12j 4.34 .
18 Fe 12j 21 Fe 12j 4.17 .
18 Fe 12j 22 Fe 12j 6.22 .
18 Fe 12j 23 Fe 12j 6.36 .
18 Fe 12j 24 Fe 12j 4.89 .
18 Fe 12j 25 Fe 12j 5.09 .
18 Fe 12j 26 Fe 12j 5.09 .
18 Fe 12j 27 Fe 12k 4.59 .
18 Fe 12j 28 Fe 12k 4.15 .
18 Fe 12j 29 Fe 12k 2.53 .
18 Fe 12j 30 Fe 12k 4.14 .
18 Fe 12j 31 Fe 12k 2.60 .
18 Fe 12j 32 Fe 12k 4.20 .
18 Fe 12j 33 Fe 12k 4.14 .
18 Fe 12j 34 Fe 12k 2.60 .
18 Fe 12j 35 Fe 12k 4.20 .
18 Fe 12j 36 Fe 12k 4.59 .
18 Fe 12j 37 Fe 12k 4.15 .
18 Fe 12j 38 Fe 12k 2.53 .
19 Fe 12j 20 Fe 12j 4.34 .
19 Fe 12j 21 Fe 12j 6.22 .
19 Fe 12j 22 Fe 12j 6.36 .
19 Fe 12j 23 Fe 12j 4.17 .
19 Fe 12j 24 Fe 12j 5.09 .
19 Fe 12j 25 Fe 12j 4.89 .
19 Fe 12j 26 Fe 12j 5.09 .
19 Fe 12j 27 Fe 12k 4.15 .
19 Fe 12j 28 Fe 12k 2.53 .
19 Fe 12j 29 Fe 12k 4.59 .
19 Fe 12j 30 Fe 12k 2.60 .
19 Fe 12j 31 Fe 12k 4.20 .
19 Fe 12j 32 Fe 12k 4.14 .
19 Fe 12j 33 Fe 12k 2.60 .
19 Fe 12j 34 Fe 12k 4.20 .
19 Fe 12j 35 Fe 12k 4.14 .
19 Fe 12j 36 Fe 12k 4.15 .
19 Fe 12j 37 Fe 12k 2.53 .
19 Fe 12j 38 Fe 12k 4.59 .
20 Fe 12j 21 Fe 12j 6.36 .
20 Fe 12j 22 Fe 12j 4.17 .
20 Fe 12j 23 Fe 12j 6.22 .
20 Fe 12j 24 Fe 12j 5.09 .
20 Fe 12j 25 Fe 12j 5.09 .
20 Fe 12j 26 Fe 12j 4.89 .
20 Fe 12j 27 Fe 12k 2.53 .
20 Fe 12j 28 Fe 12k 4.59 .
20 Fe 12j 29 Fe 12k 4.15 .
20 Fe 12j 30 Fe 12k 4.20 .
20 Fe 12j 31 Fe 12k 4.14 .
20 Fe 12j 32 Fe 12k 2.60 .
20 Fe 12j 33 Fe 12k 4.20 .
20 Fe 12j 34 Fe 12k 4.14 .
20 Fe 12j 35 Fe 12k 2.60 .
20 Fe 12j 36 Fe 12k 2.53 .
20 Fe 12j 37 Fe 12k 4.59 .
20 Fe 12j 38 Fe 12k 4.15 .
21 Fe 12j 22 Fe 12j 4.34 .
21 Fe 12j 23 Fe 12j 4.34 .
21 Fe 12j 24 Fe 12j 2.55 .
21 Fe 12j 25 Fe 12j 2.46 .
21 Fe 12j 26 Fe 12j 3.47 .
21 Fe 12j 27 Fe 12k 4.14 .
21 Fe 12j 28 Fe 12k 4.20 .
21 Fe 12j 29 Fe 12k 2.60 .
21 Fe 12j 30 Fe 12k 4.59 .
21 Fe 12j 31 Fe 12k 2.53 .
21 Fe 12j 32 Fe 12k 4.15 .
21 Fe 12j 33 Fe 12k 4.59 .
21 Fe 12j 34 Fe 12k 2.53 .
21 Fe 12j 35 Fe 12k 4.15 .
21 Fe 12j 36 Fe 12k 4.14 .
21 Fe 12j 37 Fe 12k 4.20 .
21 Fe 12j 38 Fe 12k 2.60 .
22 Fe 12j 23 Fe 12j 4.34 .
22 Fe 12j 24 Fe 12j 2.46 .
22 Fe 12j 25 Fe 12j 3.47 .
22 Fe 12j 26 Fe 12j 2.55 .
22 Fe 12j 27 Fe 12k 2.60 .
22 Fe 12j 28 Fe 12k 4.14 .
22 Fe 12j 29 Fe 12k 4.20 .
22 Fe 12j 30 Fe 12k 4.15 .
22 Fe 12j 31 Fe 12k 4.59 .
22 Fe 12j 32 Fe 12k 2.53 .
22 Fe 12j 33 Fe 12k 4.15 .
22 Fe 12j 34 Fe 12k 4.59 .
22 Fe 12j 35 Fe 12k 2.53 .
22 Fe 12j 36 Fe 12k 2.60 .
22 Fe 12j 37 Fe 12k 4.14 .
22 Fe 12j 38 Fe 12k 4.20 .
23 Fe 12j 24 Fe 12j 3.47 .
23 Fe 12j 25 Fe 12j 2.55 .
23 Fe 12j 26 Fe 12j 2.46 .
23 Fe 12j 27 Fe 12k 4.20 .
23 Fe 12j 28 Fe 12k 2.60 .
23 Fe 12j 29 Fe 12k 4.14 .
23 Fe 12j 30 Fe 12k 2.53 .
23 Fe 12j 31 Fe 12k 4.15 .
23 Fe 12j 32 Fe 12k 4.59 .
23 Fe 12j 33 Fe 12k 2.53 .
23 Fe 12j 34 Fe 12k 4.15 .
23 Fe 12j 35 Fe 12k 4.59 .
23 Fe 12j 36 Fe 12k 4.20 .
23 Fe 12j 37 Fe 12k 2.60 .
23 Fe 12j 38 Fe 12k 4.14 .
24 Fe 12j 25 Fe 12j 4.34 .
24 Fe 12j 26 Fe 12j 4.34 .
24 Fe 12j 27 Fe 12k 4.14 .
24 Fe 12j 28 Fe 12k 2.60 .
24 Fe 12j 29 Fe 12k 4.20 .
24 Fe 12j 30 Fe 12k 4.59 .
24 Fe 12j 31 Fe 12k 4.15 .
24 Fe 12j 32 Fe 12k 2.53 .
24 Fe 12j 33 Fe 12k 4.59 .
24 Fe 12j 34 Fe 12k 4.15 .
24 Fe 12j 35 Fe 12k 2.53 .
24 Fe 12j 36 Fe 12k 4.14 .
24 Fe 12j 37 Fe 12k 2.60 .
24 Fe 12j 38 Fe 12k 4.20 .
25 Fe 12j 26 Fe 12j 4.34 .
25 Fe 12j 27 Fe 12k 2.60 .
25 Fe 12j 28 Fe 12k 4.20 .
25 Fe 12j 29 Fe 12k 4.14 .
25 Fe 12j 30 Fe 12k 4.15 .
25 Fe 12j 31 Fe 12k 2.53 .
25 Fe 12j 32 Fe 12k 4.59 .
25 Fe 12j 33 Fe 12k 4.15 .
25 Fe 12j 34 Fe 12k 2.53 .
25 Fe 12j 35 Fe 12k 4.59 .
25 Fe 12j 36 Fe 12k 2.60 .
25 Fe 12j 37 Fe 12k 4.20 .
25 Fe 12j 38 Fe 12k 4.14 .
26 Fe 12j 27 Fe 12k 4.20 .
26 Fe 12j 28 Fe 12k 4.14 .
26 Fe 12j 29 Fe 12k 2.60 .
26 Fe 12j 30 Fe 12k 2.53 .
26 Fe 12j 31 Fe 12k 4.59 .
26 Fe 12j 32 Fe 12k 4.15 .
26 Fe 12j 33 Fe 12k 2.53 .
26 Fe 12j 34 Fe 12k 4.59 .
26 Fe 12j 35 Fe 12k 4.15 .
26 Fe 12j 36 Fe 12k 4.20 .
26 Fe 12j 37 Fe 12k 4.14 .
26 Fe 12j 38 Fe 12k 2.60 .
27 Fe 12k 28 Fe 12k 4.23 .
27 Fe 12k 29 Fe 12k 4.23 .
27 Fe 12k 30 Fe 12k 4.89 .
27 Fe 12k 31 Fe 12k 2.46 .
27 Fe 12k 32 Fe 12k 2.46 .
27 Fe 12k 33 Fe 12k 6.40 .
27 Fe 12k 34 Fe 12k 4.80 .
27 Fe 12k 35 Fe 12k 4.80 .
27 Fe 12k 36 Fe 12k 3.87 .
27 Fe 12k 37 Fe 12k 5.73 .
27 Fe 12k 38 Fe 12k 5.73 .
28 Fe 12k 29 Fe 12k 4.23 .
28 Fe 12k 30 Fe 12k 2.46 .
28 Fe 12k 31 Fe 12k 4.89 .
28 Fe 12k 32 Fe 12k 2.46 .
28 Fe 12k 33 Fe 12k 4.80 .
28 Fe 12k 34 Fe 12k 6.40 .
28 Fe 12k 35 Fe 12k 4.80 .
28 Fe 12k 36 Fe 12k 5.73 .
28 Fe 12k 37 Fe 12k 3.87 .
28 Fe 12k 38 Fe 12k 5.73 .
29 Fe 12k 30 Fe 12k 2.46 .
29 Fe 12k 31 Fe 12k 2.46 .
29 Fe 12k 32 Fe 12k 4.89 .
29 Fe 12k 33 Fe 12k 4.80 .
29 Fe 12k 34 Fe 12k 4.80 .
29 Fe 12k 35 Fe 12k 6.40 .
29 Fe 12k 36 Fe 12k 5.73 .
29 Fe 12k 37 Fe 12k 5.73 .
29 Fe 12k 38 Fe 12k 3.87 .
30 Fe 12k 31 Fe 12k 4.23 .
30 Fe 12k 32 Fe 12k 4.23 .
30 Fe 12k 33 Fe 12k 3.87 .
30 Fe 12k 34 Fe 12k 5.73 .
30 Fe 12k 35 Fe 12k 5.73 .
30 Fe 12k 36 Fe 12k 6.40 .
30 Fe 12k 37 Fe 12k 4.80 .
30 Fe 12k 38 Fe 12k 4.80 .
31 Fe 12k 32 Fe 12k 4.23 .
31 Fe 12k 33 Fe 12k 5.73 .
31 Fe 12k 34 Fe 12k 3.87 .
31 Fe 12k 35 Fe 12k 5.73 .
31 Fe 12k 36 Fe 12k 4.80 .
31 Fe 12k 37 Fe 12k 6.40 .
31 Fe 12k 38 Fe 12k 4.80 .
32 Fe 12k 33 Fe 12k 5.73 .
32 Fe 12k 34 Fe 12k 5.73 .
32 Fe 12k 35 Fe 12k 3.87 .
32 Fe 12k 36 Fe 12k 4.80 .
32 Fe 12k 37 Fe 12k 4.80 .
32 Fe 12k 38 Fe 12k 6.40 .
33 Fe 12k 34 Fe 12k 4.23 .
33 Fe 12k 35 Fe 12k 4.23 .
33 Fe 12k 36 Fe 12k 4.89 .
33 Fe 12k 37 Fe 12k 2.46 .
33 Fe 12k 38 Fe 12k 2.46 .
34 Fe 12k 35 Fe 12k 4.23 .
34 Fe 12k 36 Fe 12k 2.46 .
34 Fe 12k 37 Fe 12k 4.89 .
34 Fe 12k 38 Fe 12k 2.46 .
35 Fe 12k 36 Fe 12k 2.46 .
35 Fe 12k 37 Fe 12k 2.46 .
35 Fe 12k 38 Fe 12k 4.89 .
36 Fe 12k 37 Fe 12k 4.23 .
36 Fe 12k 38 Fe 12k 4.23 .
37 Fe 12k 38 Fe 12k 4.23 .
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) = (8, 8, 8) 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-1196012
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