Material:

Y2Al3Fe14

ID:

MMD-2129

Explore database:

Compounds with the same formula: Y2Al3Fe14 (1 entry found)
Compounds with the same elements: Y-Al-Fe (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

hexagonal

Space group number

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

Structure data:

Normalized formula

Y2Al3Fe14

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)

8.5495

b (Å)

8.5495

c (Å)

8.2103

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

519.716

Density (g/cm3)

6.650

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-130.0 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: Y2Al3Fe14

1 entry found

Compounds with the same elements: Y-Al-Fe

7 entries found

Binary compounds in Y-Al system

No entries found

Binary compounds in Y-Fe system

10 entries found

Binary compounds in Al-Fe system

10 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

56.56 μB/cell

Averaged magnetic moment

1.49 μB/atom

Magnetic polarization, Js = μ0Ms

1.27 T (= 1010.6 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 2b 0.000000 0.000000 0.250000 -0.17 . .
2 Y 2b 0.000000 0.000000 0.750000 -0.17 . .
3 Y 2d 0.333333 0.666667 0.750000 -0.20 . .
4 Y 2d 0.666667 0.333333 0.250000 -0.20 . .
5 Al 6g 0.500000 0.500000 0.500000 -0.10 . .
6 Al 6g 0.500000 0.000000 0.500000 -0.10 . .
7 Al 6g 0.000000 0.500000 0.500000 -0.10 . .
8 Al 6g 0.500000 0.500000 0.000000 -0.10 . .
9 Al 6g 0.500000 0.000000 0.000000 -0.10 . .
10 Al 6g 0.000000 0.500000 0.000000 -0.10 . .
11 Fe 4f 0.333333 0.666667 0.388426 2.39 . .
12 Fe 4f 0.666667 0.333333 0.611574 2.39 . .
13 Fe 4f 0.666667 0.333333 0.888426 2.39 . .
14 Fe 4f 0.333333 0.666667 0.111574 2.39 . .
15 Fe 12j 0.323125 0.352564 0.250000 2.15 . .
16 Fe 12j 0.647436 0.970562 0.250000 2.15 . .
17 Fe 12j 0.029438 0.676875 0.250000 2.15 . .
18 Fe 12j 0.647436 0.676875 0.250000 2.15 . .
19 Fe 12j 0.029438 0.352564 0.250000 2.15 . .
20 Fe 12j 0.323125 0.970562 0.250000 2.15 . .
21 Fe 12j 0.676875 0.647436 0.750000 2.15 . .
22 Fe 12j 0.352564 0.029438 0.750000 2.15 . .
23 Fe 12j 0.970562 0.323125 0.750000 2.15 . .
24 Fe 12j 0.352564 0.323125 0.750000 2.15 . .
25 Fe 12j 0.970562 0.647436 0.750000 2.15 . .
26 Fe 12j 0.676875 0.029438 0.750000 2.15 . .
27 Fe 12k 0.166055 0.833945 0.511906 2.01 . .
28 Fe 12k 0.166055 0.332111 0.511906 2.01 . .
29 Fe 12k 0.667889 0.833945 0.511906 2.01 . .
30 Fe 12k 0.833945 0.166055 0.488094 2.01 . .
31 Fe 12k 0.833945 0.667889 0.488094 2.01 . .
32 Fe 12k 0.332111 0.166055 0.488094 2.01 . .
33 Fe 12k 0.833945 0.166055 0.011906 2.01 . .
34 Fe 12k 0.833945 0.667889 0.011906 2.01 . .
35 Fe 12k 0.332111 0.166055 0.011906 2.01 . .
36 Fe 12k 0.166055 0.833945 0.988094 2.01 . .
37 Fe 12k 0.166055 0.332111 0.988094 2.01 . .
38 Fe 12k 0.667889 0.833945 0.988094 2.01 . .
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 4.11 .
1 Y 2b 3 Y 2d 6.42 .
1 Y 2b 4 Y 2d 4.94 .
1 Y 2b 5 Al 6g 4.74 .
1 Y 2b 6 Al 6g 4.74 .
1 Y 2b 7 Al 6g 4.74 .
1 Y 2b 8 Al 6g 4.74 .
1 Y 2b 9 Al 6g 4.74 .
1 Y 2b 10 Al 6g 4.74 .
1 Y 2b 11 Fe 4f 5.07 .
1 Y 2b 12 Fe 4f 5.76 .
1 Y 2b 13 Fe 4f 5.76 .
1 Y 2b 14 Fe 4f 5.07 .
1 Y 2b 15 Fe 12j 2.90 .
1 Y 2b 16 Fe 12j 2.90 .
1 Y 2b 17 Fe 12j 2.90 .
1 Y 2b 18 Fe 12j 2.90 .
1 Y 2b 19 Fe 12j 2.90 .
1 Y 2b 20 Fe 12j 2.90 .
1 Y 2b 21 Fe 12j 5.02 .
1 Y 2b 22 Fe 12j 5.02 .
1 Y 2b 23 Fe 12j 5.02 .
1 Y 2b 24 Fe 12j 5.02 .
1 Y 2b 25 Fe 12j 5.02 .
1 Y 2b 26 Fe 12j 5.02 .
1 Y 2b 27 Fe 12k 3.27 .
1 Y 2b 28 Fe 12k 3.27 .
1 Y 2b 29 Fe 12k 3.27 .
1 Y 2b 30 Fe 12k 3.14 .
1 Y 2b 31 Fe 12k 3.14 .
1 Y 2b 32 Fe 12k 3.14 .
1 Y 2b 33 Fe 12k 3.14 .
1 Y 2b 34 Fe 12k 3.14 .
1 Y 2b 35 Fe 12k 3.14 .
1 Y 2b 36 Fe 12k 3.27 .
1 Y 2b 37 Fe 12k 3.27 .
1 Y 2b 38 Fe 12k 3.27 .
2 Y 2b 3 Y 2d 4.94 .
2 Y 2b 4 Y 2d 6.42 .
2 Y 2b 5 Al 6g 4.74 .
2 Y 2b 6 Al 6g 4.74 .
2 Y 2b 7 Al 6g 4.74 .
2 Y 2b 8 Al 6g 4.74 .
2 Y 2b 9 Al 6g 4.74 .
2 Y 2b 10 Al 6g 4.74 .
2 Y 2b 11 Fe 4f 5.76 .
2 Y 2b 12 Fe 4f 5.07 .
2 Y 2b 13 Fe 4f 5.07 .
2 Y 2b 14 Fe 4f 5.76 .
2 Y 2b 15 Fe 12j 5.02 .
2 Y 2b 16 Fe 12j 5.02 .
2 Y 2b 17 Fe 12j 5.02 .
2 Y 2b 18 Fe 12j 5.02 .
2 Y 2b 19 Fe 12j 5.02 .
2 Y 2b 20 Fe 12j 5.02 .
2 Y 2b 21 Fe 12j 2.90 .
2 Y 2b 22 Fe 12j 2.90 .
2 Y 2b 23 Fe 12j 2.90 .
2 Y 2b 24 Fe 12j 2.90 .
2 Y 2b 25 Fe 12j 2.90 .
2 Y 2b 26 Fe 12j 2.90 .
2 Y 2b 27 Fe 12k 3.14 .
2 Y 2b 28 Fe 12k 3.14 .
2 Y 2b 29 Fe 12k 3.14 .
2 Y 2b 30 Fe 12k 3.27 .
2 Y 2b 31 Fe 12k 3.27 .
2 Y 2b 32 Fe 12k 3.27 .
2 Y 2b 33 Fe 12k 3.27 .
2 Y 2b 34 Fe 12k 3.27 .
2 Y 2b 35 Fe 12k 3.27 .
2 Y 2b 36 Fe 12k 3.14 .
2 Y 2b 37 Fe 12k 3.14 .
2 Y 2b 38 Fe 12k 3.14 .
3 Y 2d 4 Y 2d 6.42 .
3 Y 2d 5 Al 6g 3.21 .
3 Y 2d 6 Al 6g 3.21 .
3 Y 2d 7 Al 6g 3.21 .
3 Y 2d 8 Al 6g 3.21 .
3 Y 2d 9 Al 6g 3.21 .
3 Y 2d 10 Al 6g 3.21 .
3 Y 2d 11 Fe 4f 2.97 .
3 Y 2d 12 Fe 4f 5.07 .
3 Y 2d 13 Fe 4f 5.07 .
3 Y 2d 14 Fe 4f 2.97 .
3 Y 2d 15 Fe 12j 4.88 .
3 Y 2d 16 Fe 12j 4.88 .
3 Y 2d 17 Fe 12j 4.88 .
3 Y 2d 18 Fe 12j 4.88 .
3 Y 2d 19 Fe 12j 4.88 .
3 Y 2d 20 Fe 12j 4.88 .
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 3.16 .
3 Y 2d 28 Fe 12k 3.16 .
3 Y 2d 29 Fe 12k 3.16 .
3 Y 2d 30 Fe 12k 4.79 .
3 Y 2d 31 Fe 12k 4.79 .
3 Y 2d 32 Fe 12k 4.79 .
3 Y 2d 33 Fe 12k 4.79 .
3 Y 2d 34 Fe 12k 4.79 .
3 Y 2d 35 Fe 12k 4.79 .
3 Y 2d 36 Fe 12k 3.16 .
3 Y 2d 37 Fe 12k 3.16 .
3 Y 2d 38 Fe 12k 3.16 .
4 Y 2d 5 Al 6g 3.21 .
4 Y 2d 6 Al 6g 3.21 .
4 Y 2d 7 Al 6g 3.21 .
4 Y 2d 8 Al 6g 3.21 .
4 Y 2d 9 Al 6g 3.21 .
4 Y 2d 10 Al 6g 3.21 .
4 Y 2d 11 Fe 4f 5.07 .
4 Y 2d 12 Fe 4f 2.97 .
4 Y 2d 13 Fe 4f 2.97 .
4 Y 2d 14 Fe 4f 5.07 .
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 4.88 .
4 Y 2d 22 Fe 12j 4.88 .
4 Y 2d 23 Fe 12j 4.88 .
4 Y 2d 24 Fe 12j 4.88 .
4 Y 2d 25 Fe 12j 4.88 .
4 Y 2d 26 Fe 12j 4.88 .
4 Y 2d 27 Fe 12k 4.79 .
4 Y 2d 28 Fe 12k 4.79 .
4 Y 2d 29 Fe 12k 4.79 .
4 Y 2d 30 Fe 12k 3.16 .
4 Y 2d 31 Fe 12k 3.16 .
4 Y 2d 32 Fe 12k 3.16 .
4 Y 2d 33 Fe 12k 3.16 .
4 Y 2d 34 Fe 12k 3.16 .
4 Y 2d 35 Fe 12k 3.16 .
4 Y 2d 36 Fe 12k 4.79 .
4 Y 2d 37 Fe 12k 4.79 .
4 Y 2d 38 Fe 12k 4.79 .
5 Al 6g 6 Al 6g 4.27 .
5 Al 6g 7 Al 6g 4.27 .
5 Al 6g 8 Al 6g 4.11 .
5 Al 6g 9 Al 6g 5.93 .
5 Al 6g 10 Al 6g 5.93 .
5 Al 6g 11 Fe 4f 2.63 .
5 Al 6g 12 Fe 4f 2.63 .
5 Al 6g 13 Fe 4f 4.03 .
5 Al 6g 14 Fe 4f 4.03 .
5 Al 6g 15 Fe 12j 2.49 .
5 Al 6g 16 Fe 12j 4.11 .
5 Al 6g 17 Fe 12j 4.49 .
5 Al 6g 18 Fe 12j 2.49 .
5 Al 6g 19 Fe 12j 4.11 .
5 Al 6g 20 Fe 12j 4.49 .
5 Al 6g 21 Fe 12j 2.49 .
5 Al 6g 22 Fe 12j 4.11 .
5 Al 6g 23 Fe 12j 4.49 .
5 Al 6g 24 Fe 12j 2.49 .
5 Al 6g 25 Fe 12j 4.11 .
5 Al 6g 26 Fe 12j 4.49 .
5 Al 6g 27 Fe 12k 4.93 .
5 Al 6g 28 Fe 12k 2.47 .
5 Al 6g 29 Fe 12k 2.47 .
5 Al 6g 30 Fe 12k 4.93 .
5 Al 6g 31 Fe 12k 2.47 .
5 Al 6g 32 Fe 12k 2.47 .
5 Al 6g 33 Fe 12k 6.35 .
5 Al 6g 34 Fe 12k 4.71 .
5 Al 6g 35 Fe 12k 4.71 .
5 Al 6g 36 Fe 12k 6.35 .
5 Al 6g 37 Fe 12k 4.71 .
5 Al 6g 38 Fe 12k 4.71 .
6 Al 6g 7 Al 6g 4.27 .
6 Al 6g 8 Al 6g 5.93 .
6 Al 6g 9 Al 6g 4.11 .
6 Al 6g 10 Al 6g 5.93 .
6 Al 6g 11 Fe 4f 2.63 .
6 Al 6g 12 Fe 4f 2.63 .
6 Al 6g 13 Fe 4f 4.03 .
6 Al 6g 14 Fe 4f 4.03 .
6 Al 6g 15 Fe 12j 4.49 .
6 Al 6g 16 Fe 12j 2.49 .
6 Al 6g 17 Fe 12j 4.11 .
6 Al 6g 18 Fe 12j 4.11 .
6 Al 6g 19 Fe 12j 4.49 .
6 Al 6g 20 Fe 12j 2.49 .
6 Al 6g 21 Fe 12j 4.49 .
6 Al 6g 22 Fe 12j 2.49 .
6 Al 6g 23 Fe 12j 4.11 .
6 Al 6g 24 Fe 12j 4.11 .
6 Al 6g 25 Fe 12j 4.49 .
6 Al 6g 26 Fe 12j 2.49 .
6 Al 6g 27 Fe 12k 2.47 .
6 Al 6g 28 Fe 12k 4.93 .
6 Al 6g 29 Fe 12k 2.47 .
6 Al 6g 30 Fe 12k 2.47 .
6 Al 6g 31 Fe 12k 4.93 .
6 Al 6g 32 Fe 12k 2.47 .
6 Al 6g 33 Fe 12k 4.71 .
6 Al 6g 34 Fe 12k 6.35 .
6 Al 6g 35 Fe 12k 4.71 .
6 Al 6g 36 Fe 12k 4.71 .
6 Al 6g 37 Fe 12k 6.35 .
6 Al 6g 38 Fe 12k 4.71 .
7 Al 6g 8 Al 6g 5.93 .
7 Al 6g 9 Al 6g 5.93 .
7 Al 6g 10 Al 6g 4.11 .
7 Al 6g 11 Fe 4f 2.63 .
7 Al 6g 12 Fe 4f 2.63 .
7 Al 6g 13 Fe 4f 4.03 .
7 Al 6g 14 Fe 4f 4.03 .
7 Al 6g 15 Fe 12j 4.11 .
7 Al 6g 16 Fe 12j 4.49 .
7 Al 6g 17 Fe 12j 2.49 .
7 Al 6g 18 Fe 12j 4.49 .
7 Al 6g 19 Fe 12j 2.49 .
7 Al 6g 20 Fe 12j 4.11 .
7 Al 6g 21 Fe 12j 4.11 .
7 Al 6g 22 Fe 12j 4.49 .
7 Al 6g 23 Fe 12j 2.49 .
7 Al 6g 24 Fe 12j 4.49 .
7 Al 6g 25 Fe 12j 2.49 .
7 Al 6g 26 Fe 12j 4.11 .
7 Al 6g 27 Fe 12k 2.47 .
7 Al 6g 28 Fe 12k 2.47 .
7 Al 6g 29 Fe 12k 4.93 .
7 Al 6g 30 Fe 12k 2.47 .
7 Al 6g 31 Fe 12k 2.47 .
7 Al 6g 32 Fe 12k 4.93 .
7 Al 6g 33 Fe 12k 4.71 .
7 Al 6g 34 Fe 12k 4.71 .
7 Al 6g 35 Fe 12k 6.35 .
7 Al 6g 36 Fe 12k 4.71 .
7 Al 6g 37 Fe 12k 4.71 .
7 Al 6g 38 Fe 12k 6.35 .
8 Al 6g 9 Al 6g 4.27 .
8 Al 6g 10 Al 6g 4.27 .
8 Al 6g 11 Fe 4f 4.03 .
8 Al 6g 12 Fe 4f 4.03 .
8 Al 6g 13 Fe 4f 2.63 .
8 Al 6g 14 Fe 4f 2.63 .
8 Al 6g 15 Fe 12j 2.49 .
8 Al 6g 16 Fe 12j 4.11 .
8 Al 6g 17 Fe 12j 4.49 .
8 Al 6g 18 Fe 12j 2.49 .
8 Al 6g 19 Fe 12j 4.11 .
8 Al 6g 20 Fe 12j 4.49 .
8 Al 6g 21 Fe 12j 2.49 .
8 Al 6g 22 Fe 12j 4.11 .
8 Al 6g 23 Fe 12j 4.49 .
8 Al 6g 24 Fe 12j 2.49 .
8 Al 6g 25 Fe 12j 4.11 .
8 Al 6g 26 Fe 12j 4.49 .
8 Al 6g 27 Fe 12k 6.35 .
8 Al 6g 28 Fe 12k 4.71 .
8 Al 6g 29 Fe 12k 4.71 .
8 Al 6g 30 Fe 12k 6.35 .
8 Al 6g 31 Fe 12k 4.71 .
8 Al 6g 32 Fe 12k 4.71 .
8 Al 6g 33 Fe 12k 4.93 .
8 Al 6g 34 Fe 12k 2.47 .
8 Al 6g 35 Fe 12k 2.47 .
8 Al 6g 36 Fe 12k 4.93 .
8 Al 6g 37 Fe 12k 2.47 .
8 Al 6g 38 Fe 12k 2.47 .
9 Al 6g 10 Al 6g 4.27 .
9 Al 6g 11 Fe 4f 4.03 .
9 Al 6g 12 Fe 4f 4.03 .
9 Al 6g 13 Fe 4f 2.63 .
9 Al 6g 14 Fe 4f 2.63 .
9 Al 6g 15 Fe 12j 4.49 .
9 Al 6g 16 Fe 12j 2.49 .
9 Al 6g 17 Fe 12j 4.11 .
9 Al 6g 18 Fe 12j 4.11 .
9 Al 6g 19 Fe 12j 4.49 .
9 Al 6g 20 Fe 12j 2.49 .
9 Al 6g 21 Fe 12j 4.49 .
9 Al 6g 22 Fe 12j 2.49 .
9 Al 6g 23 Fe 12j 4.11 .
9 Al 6g 24 Fe 12j 4.11 .
9 Al 6g 25 Fe 12j 4.49 .
9 Al 6g 26 Fe 12j 2.49 .
9 Al 6g 27 Fe 12k 4.71 .
9 Al 6g 28 Fe 12k 6.35 .
9 Al 6g 29 Fe 12k 4.71 .
9 Al 6g 30 Fe 12k 4.71 .
9 Al 6g 31 Fe 12k 6.35 .
9 Al 6g 32 Fe 12k 4.71 .
9 Al 6g 33 Fe 12k 2.47 .
9 Al 6g 34 Fe 12k 4.93 .
9 Al 6g 35 Fe 12k 2.47 .
9 Al 6g 36 Fe 12k 2.47 .
9 Al 6g 37 Fe 12k 4.93 .
9 Al 6g 38 Fe 12k 2.47 .
10 Al 6g 11 Fe 4f 4.03 .
10 Al 6g 12 Fe 4f 4.03 .
10 Al 6g 13 Fe 4f 2.63 .
10 Al 6g 14 Fe 4f 2.63 .
10 Al 6g 15 Fe 12j 4.11 .
10 Al 6g 16 Fe 12j 4.49 .
10 Al 6g 17 Fe 12j 2.49 .
10 Al 6g 18 Fe 12j 4.49 .
10 Al 6g 19 Fe 12j 2.49 .
10 Al 6g 20 Fe 12j 4.11 .
10 Al 6g 21 Fe 12j 4.11 .
10 Al 6g 22 Fe 12j 4.49 .
10 Al 6g 23 Fe 12j 2.49 .
10 Al 6g 24 Fe 12j 4.49 .
10 Al 6g 25 Fe 12j 2.49 .
10 Al 6g 26 Fe 12j 4.11 .
10 Al 6g 27 Fe 12k 4.71 .
10 Al 6g 28 Fe 12k 4.71 .
10 Al 6g 29 Fe 12k 6.35 .
10 Al 6g 30 Fe 12k 4.71 .
10 Al 6g 31 Fe 12k 4.71 .
10 Al 6g 32 Fe 12k 6.35 .
10 Al 6g 33 Fe 12k 2.47 .
10 Al 6g 34 Fe 12k 2.47 .
10 Al 6g 35 Fe 12k 4.93 .
10 Al 6g 36 Fe 12k 2.47 .
10 Al 6g 37 Fe 12k 2.47 .
10 Al 6g 38 Fe 12k 4.93 .
11 Fe 4f 12 Fe 4f 5.27 .
11 Fe 4f 13 Fe 4f 6.42 .
11 Fe 4f 14 Fe 4f 2.27 .
11 Fe 4f 15 Fe 12j 2.88 .
11 Fe 4f 16 Fe 12j 2.88 .
11 Fe 4f 17 Fe 12j 2.88 .
11 Fe 4f 18 Fe 12j 2.88 .
11 Fe 4f 19 Fe 12j 2.88 .
11 Fe 4f 20 Fe 12j 2.88 .
11 Fe 4f 21 Fe 12j 4.24 .
11 Fe 4f 22 Fe 12j 4.24 .
11 Fe 4f 23 Fe 12j 4.24 .
11 Fe 4f 24 Fe 12j 4.24 .
11 Fe 4f 25 Fe 12j 4.24 .
11 Fe 4f 26 Fe 12j 4.24 .
11 Fe 4f 27 Fe 12k 2.68 .
11 Fe 4f 28 Fe 12k 2.68 .
11 Fe 4f 29 Fe 12k 2.68 .
11 Fe 4f 30 Fe 12k 4.35 .
11 Fe 4f 31 Fe 12k 4.35 .
11 Fe 4f 32 Fe 12k 4.35 .
11 Fe 4f 33 Fe 12k 5.28 .
11 Fe 4f 34 Fe 12k 5.28 .
11 Fe 4f 35 Fe 12k 5.28 .
11 Fe 4f 36 Fe 12k 4.12 .
11 Fe 4f 37 Fe 12k 4.12 .
11 Fe 4f 38 Fe 12k 4.12 .
12 Fe 4f 13 Fe 4f 2.27 .
12 Fe 4f 14 Fe 4f 6.42 .
12 Fe 4f 15 Fe 12j 4.24 .
12 Fe 4f 16 Fe 12j 4.24 .
12 Fe 4f 17 Fe 12j 4.24 .
12 Fe 4f 18 Fe 12j 4.24 .
12 Fe 4f 19 Fe 12j 4.24 .
12 Fe 4f 20 Fe 12j 4.24 .
12 Fe 4f 21 Fe 12j 2.88 .
12 Fe 4f 22 Fe 12j 2.88 .
12 Fe 4f 23 Fe 12j 2.88 .
12 Fe 4f 24 Fe 12j 2.88 .
12 Fe 4f 25 Fe 12j 2.88 .
12 Fe 4f 26 Fe 12j 2.88 .
12 Fe 4f 27 Fe 12k 4.35 .
12 Fe 4f 28 Fe 12k 4.35 .
12 Fe 4f 29 Fe 12k 4.35 .
12 Fe 4f 30 Fe 12k 2.68 .
12 Fe 4f 31 Fe 12k 2.68 .
12 Fe 4f 32 Fe 12k 2.68 .
12 Fe 4f 33 Fe 12k 4.12 .
12 Fe 4f 34 Fe 12k 4.12 .
12 Fe 4f 35 Fe 12k 4.12 .
12 Fe 4f 36 Fe 12k 5.28 .
12 Fe 4f 37 Fe 12k 5.28 .
12 Fe 4f 38 Fe 12k 5.28 .
13 Fe 4f 14 Fe 4f 5.27 .
13 Fe 4f 15 Fe 12j 4.24 .
13 Fe 4f 16 Fe 12j 4.24 .
13 Fe 4f 17 Fe 12j 4.24 .
13 Fe 4f 18 Fe 12j 4.24 .
13 Fe 4f 19 Fe 12j 4.24 .
13 Fe 4f 20 Fe 12j 4.24 .
13 Fe 4f 21 Fe 12j 2.88 .
13 Fe 4f 22 Fe 12j 2.88 .
13 Fe 4f 23 Fe 12j 2.88 .
13 Fe 4f 24 Fe 12j 2.88 .
13 Fe 4f 25 Fe 12j 2.88 .
13 Fe 4f 26 Fe 12j 2.88 .
13 Fe 4f 27 Fe 12k 5.28 .
13 Fe 4f 28 Fe 12k 5.28 .
13 Fe 4f 29 Fe 12k 5.28 .
13 Fe 4f 30 Fe 12k 4.12 .
13 Fe 4f 31 Fe 12k 4.12 .
13 Fe 4f 32 Fe 12k 4.12 .
13 Fe 4f 33 Fe 12k 2.68 .
13 Fe 4f 34 Fe 12k 2.68 .
13 Fe 4f 35 Fe 12k 2.68 .
13 Fe 4f 36 Fe 12k 4.35 .
13 Fe 4f 37 Fe 12k 4.35 .
13 Fe 4f 38 Fe 12k 4.35 .
14 Fe 4f 15 Fe 12j 2.88 .
14 Fe 4f 16 Fe 12j 2.88 .
14 Fe 4f 17 Fe 12j 2.88 .
14 Fe 4f 18 Fe 12j 2.88 .
14 Fe 4f 19 Fe 12j 2.88 .
14 Fe 4f 20 Fe 12j 2.88 .
14 Fe 4f 21 Fe 12j 4.24 .
14 Fe 4f 22 Fe 12j 4.24 .
14 Fe 4f 23 Fe 12j 4.24 .
14 Fe 4f 24 Fe 12j 4.24 .
14 Fe 4f 25 Fe 12j 4.24 .
14 Fe 4f 26 Fe 12j 4.24 .
14 Fe 4f 27 Fe 12k 4.12 .
14 Fe 4f 28 Fe 12k 4.12 .
14 Fe 4f 29 Fe 12k 4.12 .
14 Fe 4f 30 Fe 12k 5.28 .
14 Fe 4f 31 Fe 12k 5.28 .
14 Fe 4f 32 Fe 12k 5.28 .
14 Fe 4f 33 Fe 12k 4.35 .
14 Fe 4f 34 Fe 12k 4.35 .
14 Fe 4f 35 Fe 12k 4.35 .
14 Fe 4f 36 Fe 12k 2.68 .
14 Fe 4f 37 Fe 12k 2.68 .
14 Fe 4f 38 Fe 12k 2.68 .
15 Fe 12j 16 Fe 12j 4.58 .
15 Fe 12j 17 Fe 12j 4.58 .
15 Fe 12j 18 Fe 12j 2.77 .
15 Fe 12j 19 Fe 12j 2.51 .
15 Fe 12j 20 Fe 12j 3.27 .
15 Fe 12j 21 Fe 12j 4.97 .
15 Fe 12j 22 Fe 12j 5.02 .
15 Fe 12j 23 Fe 12j 5.02 .
15 Fe 12j 24 Fe 12j 4.13 .
15 Fe 12j 25 Fe 12j 6.32 .
15 Fe 12j 26 Fe 12j 6.30 .
15 Fe 12j 27 Fe 12k 4.49 .
15 Fe 12j 28 Fe 12k 2.49 .
15 Fe 12j 29 Fe 12k 4.26 .
15 Fe 12j 30 Fe 12k 4.15 .
15 Fe 12j 31 Fe 12k 4.29 .
15 Fe 12j 32 Fe 12k 2.55 .
15 Fe 12j 33 Fe 12k 4.15 .
15 Fe 12j 34 Fe 12k 4.29 .
15 Fe 12j 35 Fe 12k 2.55 .
15 Fe 12j 36 Fe 12k 4.49 .
15 Fe 12j 37 Fe 12k 2.49 .
15 Fe 12j 38 Fe 12k 4.26 .
16 Fe 12j 17 Fe 12j 4.58 .
16 Fe 12j 18 Fe 12j 2.51 .
16 Fe 12j 19 Fe 12j 3.27 .
16 Fe 12j 20 Fe 12j 2.77 .
16 Fe 12j 21 Fe 12j 5.02 .
16 Fe 12j 22 Fe 12j 4.97 .
16 Fe 12j 23 Fe 12j 5.02 .
16 Fe 12j 24 Fe 12j 6.32 .
16 Fe 12j 25 Fe 12j 6.30 .
16 Fe 12j 26 Fe 12j 4.13 .
16 Fe 12j 27 Fe 12k 4.26 .
16 Fe 12j 28 Fe 12k 4.49 .
16 Fe 12j 29 Fe 12k 2.49 .
16 Fe 12j 30 Fe 12k 2.55 .
16 Fe 12j 31 Fe 12k 4.15 .
16 Fe 12j 32 Fe 12k 4.29 .
16 Fe 12j 33 Fe 12k 2.55 .
16 Fe 12j 34 Fe 12k 4.15 .
16 Fe 12j 35 Fe 12k 4.29 .
16 Fe 12j 36 Fe 12k 4.26 .
16 Fe 12j 37 Fe 12k 4.49 .
16 Fe 12j 38 Fe 12k 2.49 .
17 Fe 12j 18 Fe 12j 3.27 .
17 Fe 12j 19 Fe 12j 2.77 .
17 Fe 12j 20 Fe 12j 2.51 .
17 Fe 12j 21 Fe 12j 5.02 .
17 Fe 12j 22 Fe 12j 5.02 .
17 Fe 12j 23 Fe 12j 4.97 .
17 Fe 12j 24 Fe 12j 6.30 .
17 Fe 12j 25 Fe 12j 4.13 .
17 Fe 12j 26 Fe 12j 6.32 .
17 Fe 12j 27 Fe 12k 2.49 .
17 Fe 12j 28 Fe 12k 4.26 .
17 Fe 12j 29 Fe 12k 4.49 .
17 Fe 12j 30 Fe 12k 4.29 .
17 Fe 12j 31 Fe 12k 2.55 .
17 Fe 12j 32 Fe 12k 4.15 .
17 Fe 12j 33 Fe 12k 4.29 .
17 Fe 12j 34 Fe 12k 2.55 .
17 Fe 12j 35 Fe 12k 4.15 .
17 Fe 12j 36 Fe 12k 2.49 .
17 Fe 12j 37 Fe 12k 4.26 .
17 Fe 12j 38 Fe 12k 4.49 .
18 Fe 12j 19 Fe 12j 4.58 .
18 Fe 12j 20 Fe 12j 4.58 .
18 Fe 12j 21 Fe 12j 4.13 .
18 Fe 12j 22 Fe 12j 6.32 .
18 Fe 12j 23 Fe 12j 6.30 .
18 Fe 12j 24 Fe 12j 4.97 .
18 Fe 12j 25 Fe 12j 5.02 .
18 Fe 12j 26 Fe 12j 5.02 .
18 Fe 12j 27 Fe 12k 4.49 .
18 Fe 12j 28 Fe 12k 4.26 .
18 Fe 12j 29 Fe 12k 2.49 .
18 Fe 12j 30 Fe 12k 4.15 .
18 Fe 12j 31 Fe 12k 2.55 .
18 Fe 12j 32 Fe 12k 4.29 .
18 Fe 12j 33 Fe 12k 4.15 .
18 Fe 12j 34 Fe 12k 2.55 .
18 Fe 12j 35 Fe 12k 4.29 .
18 Fe 12j 36 Fe 12k 4.49 .
18 Fe 12j 37 Fe 12k 4.26 .
18 Fe 12j 38 Fe 12k 2.49 .
19 Fe 12j 20 Fe 12j 4.58 .
19 Fe 12j 21 Fe 12j 6.32 .
19 Fe 12j 22 Fe 12j 6.30 .
19 Fe 12j 23 Fe 12j 4.13 .
19 Fe 12j 24 Fe 12j 5.02 .
19 Fe 12j 25 Fe 12j 4.97 .
19 Fe 12j 26 Fe 12j 5.02 .
19 Fe 12j 27 Fe 12k 4.26 .
19 Fe 12j 28 Fe 12k 2.49 .
19 Fe 12j 29 Fe 12k 4.49 .
19 Fe 12j 30 Fe 12k 2.55 .
19 Fe 12j 31 Fe 12k 4.29 .
19 Fe 12j 32 Fe 12k 4.15 .
19 Fe 12j 33 Fe 12k 2.55 .
19 Fe 12j 34 Fe 12k 4.29 .
19 Fe 12j 35 Fe 12k 4.15 .
19 Fe 12j 36 Fe 12k 4.26 .
19 Fe 12j 37 Fe 12k 2.49 .
19 Fe 12j 38 Fe 12k 4.49 .
20 Fe 12j 21 Fe 12j 6.30 .
20 Fe 12j 22 Fe 12j 4.13 .
20 Fe 12j 23 Fe 12j 6.32 .
20 Fe 12j 24 Fe 12j 5.02 .
20 Fe 12j 25 Fe 12j 5.02 .
20 Fe 12j 26 Fe 12j 4.97 .
20 Fe 12j 27 Fe 12k 2.49 .
20 Fe 12j 28 Fe 12k 4.49 .
20 Fe 12j 29 Fe 12k 4.26 .
20 Fe 12j 30 Fe 12k 4.29 .
20 Fe 12j 31 Fe 12k 4.15 .
20 Fe 12j 32 Fe 12k 2.55 .
20 Fe 12j 33 Fe 12k 4.29 .
20 Fe 12j 34 Fe 12k 4.15 .
20 Fe 12j 35 Fe 12k 2.55 .
20 Fe 12j 36 Fe 12k 2.49 .
20 Fe 12j 37 Fe 12k 4.49 .
20 Fe 12j 38 Fe 12k 4.26 .
21 Fe 12j 22 Fe 12j 4.58 .
21 Fe 12j 23 Fe 12j 4.58 .
21 Fe 12j 24 Fe 12j 2.77 .
21 Fe 12j 25 Fe 12j 2.51 .
21 Fe 12j 26 Fe 12j 3.27 .
21 Fe 12j 27 Fe 12k 4.15 .
21 Fe 12j 28 Fe 12k 4.29 .
21 Fe 12j 29 Fe 12k 2.55 .
21 Fe 12j 30 Fe 12k 4.49 .
21 Fe 12j 31 Fe 12k 2.49 .
21 Fe 12j 32 Fe 12k 4.26 .
21 Fe 12j 33 Fe 12k 4.49 .
21 Fe 12j 34 Fe 12k 2.49 .
21 Fe 12j 35 Fe 12k 4.26 .
21 Fe 12j 36 Fe 12k 4.15 .
21 Fe 12j 37 Fe 12k 4.29 .
21 Fe 12j 38 Fe 12k 2.55 .
22 Fe 12j 23 Fe 12j 4.58 .
22 Fe 12j 24 Fe 12j 2.51 .
22 Fe 12j 25 Fe 12j 3.27 .
22 Fe 12j 26 Fe 12j 2.77 .
22 Fe 12j 27 Fe 12k 2.55 .
22 Fe 12j 28 Fe 12k 4.15 .
22 Fe 12j 29 Fe 12k 4.29 .
22 Fe 12j 30 Fe 12k 4.26 .
22 Fe 12j 31 Fe 12k 4.49 .
22 Fe 12j 32 Fe 12k 2.49 .
22 Fe 12j 33 Fe 12k 4.26 .
22 Fe 12j 34 Fe 12k 4.49 .
22 Fe 12j 35 Fe 12k 2.49 .
22 Fe 12j 36 Fe 12k 2.55 .
22 Fe 12j 37 Fe 12k 4.15 .
22 Fe 12j 38 Fe 12k 4.29 .
23 Fe 12j 24 Fe 12j 3.27 .
23 Fe 12j 25 Fe 12j 2.77 .
23 Fe 12j 26 Fe 12j 2.51 .
23 Fe 12j 27 Fe 12k 4.29 .
23 Fe 12j 28 Fe 12k 2.55 .
23 Fe 12j 29 Fe 12k 4.15 .
23 Fe 12j 30 Fe 12k 2.49 .
23 Fe 12j 31 Fe 12k 4.26 .
23 Fe 12j 32 Fe 12k 4.49 .
23 Fe 12j 33 Fe 12k 2.49 .
23 Fe 12j 34 Fe 12k 4.26 .
23 Fe 12j 35 Fe 12k 4.49 .
23 Fe 12j 36 Fe 12k 4.29 .
23 Fe 12j 37 Fe 12k 2.55 .
23 Fe 12j 38 Fe 12k 4.15 .
24 Fe 12j 25 Fe 12j 4.58 .
24 Fe 12j 26 Fe 12j 4.58 .
24 Fe 12j 27 Fe 12k 4.15 .
24 Fe 12j 28 Fe 12k 2.55 .
24 Fe 12j 29 Fe 12k 4.29 .
24 Fe 12j 30 Fe 12k 4.49 .
24 Fe 12j 31 Fe 12k 4.26 .
24 Fe 12j 32 Fe 12k 2.49 .
24 Fe 12j 33 Fe 12k 4.49 .
24 Fe 12j 34 Fe 12k 4.26 .
24 Fe 12j 35 Fe 12k 2.49 .
24 Fe 12j 36 Fe 12k 4.15 .
24 Fe 12j 37 Fe 12k 2.55 .
24 Fe 12j 38 Fe 12k 4.29 .
25 Fe 12j 26 Fe 12j 4.58 .
25 Fe 12j 27 Fe 12k 2.55 .
25 Fe 12j 28 Fe 12k 4.29 .
25 Fe 12j 29 Fe 12k 4.15 .
25 Fe 12j 30 Fe 12k 4.26 .
25 Fe 12j 31 Fe 12k 2.49 .
25 Fe 12j 32 Fe 12k 4.49 .
25 Fe 12j 33 Fe 12k 4.26 .
25 Fe 12j 34 Fe 12k 2.49 .
25 Fe 12j 35 Fe 12k 4.49 .
25 Fe 12j 36 Fe 12k 2.55 .
25 Fe 12j 37 Fe 12k 4.29 .
25 Fe 12j 38 Fe 12k 4.15 .
26 Fe 12j 27 Fe 12k 4.29 .
26 Fe 12j 28 Fe 12k 4.15 .
26 Fe 12j 29 Fe 12k 2.55 .
26 Fe 12j 30 Fe 12k 2.49 .
26 Fe 12j 31 Fe 12k 4.49 .
26 Fe 12j 32 Fe 12k 4.26 .
26 Fe 12j 33 Fe 12k 2.49 .
26 Fe 12j 34 Fe 12k 4.49 .
26 Fe 12j 35 Fe 12k 4.26 .
26 Fe 12j 36 Fe 12k 4.29 .
26 Fe 12j 37 Fe 12k 4.15 .
26 Fe 12j 38 Fe 12k 2.55 .
27 Fe 12k 28 Fe 12k 4.26 .
27 Fe 12k 29 Fe 12k 4.26 .
27 Fe 12k 30 Fe 12k 4.92 .
27 Fe 12k 31 Fe 12k 2.47 .
27 Fe 12k 32 Fe 12k 2.47 .
27 Fe 12k 33 Fe 12k 6.41 .
27 Fe 12k 34 Fe 12k 4.79 .
27 Fe 12k 35 Fe 12k 4.79 .
27 Fe 12k 36 Fe 12k 3.91 .
27 Fe 12k 37 Fe 12k 5.78 .
27 Fe 12k 38 Fe 12k 5.78 .
28 Fe 12k 29 Fe 12k 4.26 .
28 Fe 12k 30 Fe 12k 2.47 .
28 Fe 12k 31 Fe 12k 4.92 .
28 Fe 12k 32 Fe 12k 2.47 .
28 Fe 12k 33 Fe 12k 4.79 .
28 Fe 12k 34 Fe 12k 6.41 .
28 Fe 12k 35 Fe 12k 4.79 .
28 Fe 12k 36 Fe 12k 5.78 .
28 Fe 12k 37 Fe 12k 3.91 .
28 Fe 12k 38 Fe 12k 5.78 .
29 Fe 12k 30 Fe 12k 2.47 .
29 Fe 12k 31 Fe 12k 2.47 .
29 Fe 12k 32 Fe 12k 4.92 .
29 Fe 12k 33 Fe 12k 4.79 .
29 Fe 12k 34 Fe 12k 4.79 .
29 Fe 12k 35 Fe 12k 6.41 .
29 Fe 12k 36 Fe 12k 5.78 .
29 Fe 12k 37 Fe 12k 5.78 .
29 Fe 12k 38 Fe 12k 3.91 .
30 Fe 12k 31 Fe 12k 4.26 .
30 Fe 12k 32 Fe 12k 4.26 .
30 Fe 12k 33 Fe 12k 3.91 .
30 Fe 12k 34 Fe 12k 5.78 .
30 Fe 12k 35 Fe 12k 5.78 .
30 Fe 12k 36 Fe 12k 6.41 .
30 Fe 12k 37 Fe 12k 4.79 .
30 Fe 12k 38 Fe 12k 4.79 .
31 Fe 12k 32 Fe 12k 4.26 .
31 Fe 12k 33 Fe 12k 5.78 .
31 Fe 12k 34 Fe 12k 3.91 .
31 Fe 12k 35 Fe 12k 5.78 .
31 Fe 12k 36 Fe 12k 4.79 .
31 Fe 12k 37 Fe 12k 6.41 .
31 Fe 12k 38 Fe 12k 4.79 .
32 Fe 12k 33 Fe 12k 5.78 .
32 Fe 12k 34 Fe 12k 5.78 .
32 Fe 12k 35 Fe 12k 3.91 .
32 Fe 12k 36 Fe 12k 4.79 .
32 Fe 12k 37 Fe 12k 4.79 .
32 Fe 12k 38 Fe 12k 6.41 .
33 Fe 12k 34 Fe 12k 4.26 .
33 Fe 12k 35 Fe 12k 4.26 .
33 Fe 12k 36 Fe 12k 4.92 .
33 Fe 12k 37 Fe 12k 2.47 .
33 Fe 12k 38 Fe 12k 2.47 .
34 Fe 12k 35 Fe 12k 4.26 .
34 Fe 12k 36 Fe 12k 2.47 .
34 Fe 12k 37 Fe 12k 4.92 .
34 Fe 12k 38 Fe 12k 2.47 .
35 Fe 12k 36 Fe 12k 2.47 .
35 Fe 12k 37 Fe 12k 2.47 .
35 Fe 12k 38 Fe 12k 4.92 .
36 Fe 12k 37 Fe 12k 4.26 .
36 Fe 12k 38 Fe 12k 4.26 .
37 Fe 12k 38 Fe 12k 4.26 .
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-1196730
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