Material:

Fe5B2P

ID:

MMD-2439

Explore database:

Compounds with the same formula: Fe5B2P (1 entry found)
Compounds with the same elements: Fe-B-P (2 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

tetragonal

Space group number

140

Hermann-Mauguin

I4/mcm

Hall

-I 4 2c

Point group

4/mmm

Structure data:

Normalized formula

Fe5B2P

The number of formula units per unit cell

4

The total number of atoms per unit cell

32

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

5.4515

b (Å)

5.4515

c (Å)

10.3116

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

306.451

Density (g/cm3)

7.192

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-390.9 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: Fe5B2P

1 entry found

Compounds with the same elements: Fe-B-P

2 entries found

Binary compounds in Fe-B system

14 entries found

Binary compounds in Fe-P system

11 entries found

Binary compounds in B-P system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

34.04 μB/cell

Averaged magnetic moment

1.06 μB/atom

Magnetic polarization, Js = μ0Ms

1.29 T (= 1026.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.48 MJ/m3 (= 0.92 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.60

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 4c 0.500000 0.500000 0.000000 1.96 . .
2 Fe 4c 0.328674 0.171326 0.138615 1.66 . .
3 Fe 4c 0.171326 0.671326 0.138615 1.66 . .
4 Fe 4c 0.171326 0.328674 0.361385 1.66 . .
5 Fe 16l 0.828674 0.671326 0.361385 1.66 . .
6 Fe 16l 0.671326 0.171326 0.361385 1.66 . .
7 Fe 16l 0.328674 0.828674 0.361385 1.66 . .
8 Fe 16l 0.828674 0.328674 0.138615 1.66 . .
9 Fe 16l 0.000000 0.000000 0.000000 1.96 . .
10 Fe 16l 0.671326 0.828674 0.138615 1.66 . .
11 Fe 16l 0.000000 0.000000 0.500000 1.96 . .
12 Fe 16l 0.828674 0.671326 0.638615 1.66 . .
13 Fe 16l 0.671326 0.171326 0.638615 1.66 . .
14 Fe 16l 0.671326 0.828674 0.861385 1.66 . .
15 Fe 16l 0.328674 0.171326 0.861385 1.66 . .
16 Fe 16l 0.171326 0.671326 0.861385 1.66 . .
17 Fe 16l 0.828674 0.328674 0.861385 1.66 . .
18 Fe 16l 0.328674 0.828674 0.638615 1.66 . .
19 Fe 16l 0.500000 0.500000 0.500000 1.96 . .
20 Fe 16l 0.171326 0.328674 0.638615 1.66 . .
21 B 8h 0.381462 0.881462 0.000000 -0.07 . .
22 B 8h 0.118538 0.381462 0.000000 -0.07 . .
23 B 8h 0.618538 0.118538 0.000000 -0.07 . .
24 B 8h 0.881462 0.618538 0.000000 -0.07 . .
25 B 8h 0.881462 0.381462 0.500000 -0.07 . .
26 B 8h 0.618538 0.881462 0.500000 -0.07 . .
27 B 8h 0.118538 0.618538 0.500000 -0.07 . .
28 B 8h 0.381462 0.118538 0.500000 -0.07 . .
29 P 4a 0.000000 0.000000 0.250000 -0.06 . .
30 P 4a 0.500000 0.500000 0.250000 -0.06 . .
31 P 4a 0.500000 0.500000 0.750000 -0.06 . .
32 P 4a 0.000000 0.000000 0.750000 -0.06 . .
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 Fe 4c 2 Fe 4c 2.48 .
1 Fe 4c 3 Fe 4c 2.48 .
1 Fe 4c 4 Fe 4c 4.24 .
1 Fe 4c 5 Fe 16l 4.24 .
1 Fe 4c 6 Fe 16l 4.24 .
1 Fe 4c 7 Fe 16l 4.24 .
1 Fe 4c 8 Fe 16l 2.48 .
1 Fe 4c 9 Fe 16l 3.85 .
1 Fe 4c 10 Fe 16l 2.48 .
1 Fe 4c 11 Fe 16l 6.44 .
1 Fe 4c 12 Fe 16l 4.24 .
1 Fe 4c 13 Fe 16l 4.24 .
1 Fe 4c 14 Fe 16l 2.48 .
1 Fe 4c 15 Fe 16l 2.48 .
1 Fe 4c 16 Fe 16l 2.48 .
1 Fe 4c 17 Fe 16l 2.48 .
1 Fe 4c 18 Fe 16l 4.24 .
1 Fe 4c 19 Fe 16l 5.16 .
1 Fe 4c 20 Fe 16l 4.24 .
1 Fe 4c 21 B 8h 2.18 .
1 Fe 4c 22 B 8h 2.18 .
1 Fe 4c 23 B 8h 2.18 .
1 Fe 4c 24 B 8h 2.18 .
1 Fe 4c 25 B 8h 5.60 .
1 Fe 4c 26 B 8h 5.60 .
1 Fe 4c 27 B 8h 5.60 .
1 Fe 4c 28 B 8h 5.60 .
1 Fe 4c 29 P 4a 4.64 .
1 Fe 4c 30 P 4a 2.58 .
1 Fe 4c 31 P 4a 2.58 .
1 Fe 4c 32 P 4a 4.64 .
2 Fe 4c 3 Fe 4c 2.86 .
2 Fe 4c 4 Fe 4c 2.60 .
2 Fe 4c 5 Fe 16l 4.49 .
2 Fe 4c 6 Fe 16l 2.96 .
2 Fe 4c 7 Fe 16l 2.96 .
2 Fe 4c 8 Fe 16l 2.86 .
2 Fe 4c 9 Fe 16l 2.48 .
2 Fe 4c 10 Fe 16l 2.64 .
2 Fe 4c 11 Fe 16l 4.24 .
2 Fe 4c 12 Fe 16l 6.44 .
2 Fe 4c 13 Fe 16l 5.48 .
2 Fe 4c 14 Fe 16l 3.89 .
2 Fe 4c 15 Fe 16l 2.86 .
2 Fe 4c 16 Fe 16l 4.04 .
2 Fe 4c 17 Fe 16l 4.04 .
2 Fe 4c 18 Fe 16l 5.48 .
2 Fe 4c 19 Fe 16l 4.24 .
2 Fe 4c 20 Fe 16l 5.30 .
2 Fe 4c 21 B 8h 2.15 .
2 Fe 4c 22 B 8h 2.16 .
2 Fe 4c 23 B 8h 2.15 .
2 Fe 4c 24 B 8h 3.73 .
2 Fe 4c 25 B 8h 4.60 .
2 Fe 4c 26 B 8h 4.35 .
2 Fe 4c 27 B 8h 4.60 .
2 Fe 4c 28 B 8h 3.75 .
2 Fe 4c 29 P 4a 2.32 .
2 Fe 4c 30 P 4a 2.32 .
2 Fe 4c 31 P 4a 4.49 .
2 Fe 4c 32 P 4a 4.49 .
3 Fe 4c 4 Fe 4c 2.96 .
3 Fe 4c 5 Fe 16l 2.96 .
3 Fe 4c 6 Fe 16l 4.49 .
3 Fe 4c 7 Fe 16l 2.60 .
3 Fe 4c 8 Fe 16l 2.64 .
3 Fe 4c 9 Fe 16l 2.48 .
3 Fe 4c 10 Fe 16l 2.86 .
3 Fe 4c 11 Fe 16l 4.24 .
3 Fe 4c 12 Fe 16l 5.48 .
3 Fe 4c 13 Fe 16l 6.44 .
3 Fe 4c 14 Fe 16l 4.04 .
3 Fe 4c 15 Fe 16l 4.04 .
3 Fe 4c 16 Fe 16l 2.86 .
3 Fe 4c 17 Fe 16l 3.89 .
3 Fe 4c 18 Fe 16l 5.30 .
3 Fe 4c 19 Fe 16l 4.24 .
3 Fe 4c 20 Fe 16l 5.48 .
3 Fe 4c 21 B 8h 2.16 .
3 Fe 4c 22 B 8h 2.15 .
3 Fe 4c 23 B 8h 3.73 .
3 Fe 4c 24 B 8h 2.15 .
3 Fe 4c 25 B 8h 4.35 .
3 Fe 4c 26 B 8h 4.60 .
3 Fe 4c 27 B 8h 3.75 .
3 Fe 4c 28 B 8h 4.60 .
3 Fe 4c 29 P 4a 2.32 .
3 Fe 4c 30 P 4a 2.32 .
3 Fe 4c 31 P 4a 4.49 .
3 Fe 4c 32 P 4a 4.49 .
4 Fe 4c 5 Fe 16l 2.64 .
4 Fe 4c 6 Fe 16l 2.86 .
4 Fe 4c 7 Fe 16l 2.86 .
4 Fe 4c 8 Fe 16l 2.96 .
4 Fe 4c 9 Fe 16l 4.24 .
4 Fe 4c 10 Fe 16l 4.49 .
4 Fe 4c 11 Fe 16l 2.48 .
4 Fe 4c 12 Fe 16l 3.89 .
4 Fe 4c 13 Fe 16l 4.04 .
4 Fe 4c 14 Fe 16l 6.44 .
4 Fe 4c 15 Fe 16l 5.30 .
4 Fe 4c 16 Fe 16l 5.48 .
4 Fe 4c 17 Fe 16l 5.48 .
4 Fe 4c 18 Fe 16l 4.04 .
4 Fe 4c 19 Fe 16l 2.48 .
4 Fe 4c 20 Fe 16l 2.86 .
4 Fe 4c 21 B 8h 4.60 .
4 Fe 4c 22 B 8h 3.75 .
4 Fe 4c 23 B 8h 4.60 .
4 Fe 4c 24 B 8h 4.35 .
4 Fe 4c 25 B 8h 2.15 .
4 Fe 4c 26 B 8h 3.73 .
4 Fe 4c 27 B 8h 2.15 .
4 Fe 4c 28 B 8h 2.16 .
4 Fe 4c 29 P 4a 2.32 .
4 Fe 4c 30 P 4a 2.32 .
4 Fe 4c 31 P 4a 4.49 .
4 Fe 4c 32 P 4a 4.49 .
5 Fe 16l 6 Fe 16l 2.86 .
5 Fe 16l 7 Fe 16l 2.86 .
5 Fe 16l 8 Fe 16l 2.96 .
5 Fe 16l 9 Fe 16l 4.24 .
5 Fe 16l 10 Fe 16l 2.60 .
5 Fe 16l 11 Fe 16l 2.48 .
5 Fe 16l 12 Fe 16l 2.86 .
5 Fe 16l 13 Fe 16l 4.04 .
5 Fe 16l 14 Fe 16l 5.30 .
5 Fe 16l 15 Fe 16l 6.44 .
5 Fe 16l 16 Fe 16l 5.48 .
5 Fe 16l 17 Fe 16l 5.48 .
5 Fe 16l 18 Fe 16l 4.04 .
5 Fe 16l 19 Fe 16l 2.48 .
5 Fe 16l 20 Fe 16l 3.89 .
5 Fe 16l 21 B 8h 4.60 .
5 Fe 16l 22 B 8h 4.35 .
5 Fe 16l 23 B 8h 4.60 .
5 Fe 16l 24 B 8h 3.75 .
5 Fe 16l 25 B 8h 2.15 .
5 Fe 16l 26 B 8h 2.16 .
5 Fe 16l 27 B 8h 2.15 .
5 Fe 16l 28 B 8h 3.73 .
5 Fe 16l 29 P 4a 2.32 .
5 Fe 16l 30 P 4a 2.32 .
5 Fe 16l 31 P 4a 4.49 .
5 Fe 16l 32 P 4a 4.49 .
6 Fe 16l 7 Fe 16l 2.64 .
6 Fe 16l 8 Fe 16l 2.60 .
6 Fe 16l 9 Fe 16l 4.24 .
6 Fe 16l 10 Fe 16l 2.96 .
6 Fe 16l 11 Fe 16l 2.48 .
6 Fe 16l 12 Fe 16l 4.04 .
6 Fe 16l 13 Fe 16l 2.86 .
6 Fe 16l 14 Fe 16l 5.48 .
6 Fe 16l 15 Fe 16l 5.48 .
6 Fe 16l 16 Fe 16l 6.44 .
6 Fe 16l 17 Fe 16l 5.30 .
6 Fe 16l 18 Fe 16l 3.89 .
6 Fe 16l 19 Fe 16l 2.48 .
6 Fe 16l 20 Fe 16l 4.04 .
6 Fe 16l 21 B 8h 4.35 .
6 Fe 16l 22 B 8h 4.60 .
6 Fe 16l 23 B 8h 3.75 .
6 Fe 16l 24 B 8h 4.60 .
6 Fe 16l 25 B 8h 2.16 .
6 Fe 16l 26 B 8h 2.15 .
6 Fe 16l 27 B 8h 3.73 .
6 Fe 16l 28 B 8h 2.15 .
6 Fe 16l 29 P 4a 2.32 .
6 Fe 16l 30 P 4a 2.32 .
6 Fe 16l 31 P 4a 4.49 .
6 Fe 16l 32 P 4a 4.49 .
7 Fe 16l 8 Fe 16l 4.49 .
7 Fe 16l 9 Fe 16l 4.24 .
7 Fe 16l 10 Fe 16l 2.96 .
7 Fe 16l 11 Fe 16l 2.48 .
7 Fe 16l 12 Fe 16l 4.04 .
7 Fe 16l 13 Fe 16l 3.89 .
7 Fe 16l 14 Fe 16l 5.48 .
7 Fe 16l 15 Fe 16l 5.48 .
7 Fe 16l 16 Fe 16l 5.30 .
7 Fe 16l 17 Fe 16l 6.44 .
7 Fe 16l 18 Fe 16l 2.86 .
7 Fe 16l 19 Fe 16l 2.48 .
7 Fe 16l 20 Fe 16l 4.04 .
7 Fe 16l 21 B 8h 3.75 .
7 Fe 16l 22 B 8h 4.60 .
7 Fe 16l 23 B 8h 4.35 .
7 Fe 16l 24 B 8h 4.60 .
7 Fe 16l 25 B 8h 3.73 .
7 Fe 16l 26 B 8h 2.15 .
7 Fe 16l 27 B 8h 2.16 .
7 Fe 16l 28 B 8h 2.15 .
7 Fe 16l 29 P 4a 2.32 .
7 Fe 16l 30 P 4a 2.32 .
7 Fe 16l 31 P 4a 4.49 .
7 Fe 16l 32 P 4a 4.49 .
8 Fe 16l 9 Fe 16l 2.48 .
8 Fe 16l 10 Fe 16l 2.86 .
8 Fe 16l 11 Fe 16l 4.24 .
8 Fe 16l 12 Fe 16l 5.48 .
8 Fe 16l 13 Fe 16l 5.30 .
8 Fe 16l 14 Fe 16l 4.04 .
8 Fe 16l 15 Fe 16l 4.04 .
8 Fe 16l 16 Fe 16l 3.89 .
8 Fe 16l 17 Fe 16l 2.86 .
8 Fe 16l 18 Fe 16l 6.44 .
8 Fe 16l 19 Fe 16l 4.24 .
8 Fe 16l 20 Fe 16l 5.48 .
8 Fe 16l 21 B 8h 3.73 .
8 Fe 16l 22 B 8h 2.15 .
8 Fe 16l 23 B 8h 2.16 .
8 Fe 16l 24 B 8h 2.15 .
8 Fe 16l 25 B 8h 3.75 .
8 Fe 16l 26 B 8h 4.60 .
8 Fe 16l 27 B 8h 4.35 .
8 Fe 16l 28 B 8h 4.60 .
8 Fe 16l 29 P 4a 2.32 .
8 Fe 16l 30 P 4a 2.32 .
8 Fe 16l 31 P 4a 4.49 .
8 Fe 16l 32 P 4a 4.49 .
9 Fe 16l 10 Fe 16l 2.48 .
9 Fe 16l 11 Fe 16l 5.16 .
9 Fe 16l 12 Fe 16l 4.24 .
9 Fe 16l 13 Fe 16l 4.24 .
9 Fe 16l 14 Fe 16l 2.48 .
9 Fe 16l 15 Fe 16l 2.48 .
9 Fe 16l 16 Fe 16l 2.48 .
9 Fe 16l 17 Fe 16l 2.48 .
9 Fe 16l 18 Fe 16l 4.24 .
9 Fe 16l 19 Fe 16l 6.44 .
9 Fe 16l 20 Fe 16l 4.24 .
9 Fe 16l 21 B 8h 2.18 .
9 Fe 16l 22 B 8h 2.18 .
9 Fe 16l 23 B 8h 2.18 .
9 Fe 16l 24 B 8h 2.18 .
9 Fe 16l 25 B 8h 5.60 .
9 Fe 16l 26 B 8h 5.60 .
9 Fe 16l 27 B 8h 5.60 .
9 Fe 16l 28 B 8h 5.60 .
9 Fe 16l 29 P 4a 2.58 .
9 Fe 16l 30 P 4a 4.64 .
9 Fe 16l 31 P 4a 4.64 .
9 Fe 16l 32 P 4a 2.58 .
10 Fe 16l 11 Fe 16l 4.24 .
10 Fe 16l 12 Fe 16l 5.30 .
10 Fe 16l 13 Fe 16l 5.48 .
10 Fe 16l 14 Fe 16l 2.86 .
10 Fe 16l 15 Fe 16l 3.89 .
10 Fe 16l 16 Fe 16l 4.04 .
10 Fe 16l 17 Fe 16l 4.04 .
10 Fe 16l 18 Fe 16l 5.48 .
10 Fe 16l 19 Fe 16l 4.24 .
10 Fe 16l 20 Fe 16l 6.44 .
10 Fe 16l 21 B 8h 2.15 .
10 Fe 16l 22 B 8h 3.73 .
10 Fe 16l 23 B 8h 2.15 .
10 Fe 16l 24 B 8h 2.16 .
10 Fe 16l 25 B 8h 4.60 .
10 Fe 16l 26 B 8h 3.75 .
10 Fe 16l 27 B 8h 4.60 .
10 Fe 16l 28 B 8h 4.35 .
10 Fe 16l 29 P 4a 2.32 .
10 Fe 16l 30 P 4a 2.32 .
10 Fe 16l 31 P 4a 4.49 .
10 Fe 16l 32 P 4a 4.49 .
11 Fe 16l 12 Fe 16l 2.48 .
11 Fe 16l 13 Fe 16l 2.48 .
11 Fe 16l 14 Fe 16l 4.24 .
11 Fe 16l 15 Fe 16l 4.24 .
11 Fe 16l 16 Fe 16l 4.24 .
11 Fe 16l 17 Fe 16l 4.24 .
11 Fe 16l 18 Fe 16l 2.48 .
11 Fe 16l 19 Fe 16l 3.85 .
11 Fe 16l 20 Fe 16l 2.48 .
11 Fe 16l 21 B 8h 5.60 .
11 Fe 16l 22 B 8h 5.60 .
11 Fe 16l 23 B 8h 5.60 .
11 Fe 16l 24 B 8h 5.60 .
11 Fe 16l 25 B 8h 2.18 .
11 Fe 16l 26 B 8h 2.18 .
11 Fe 16l 27 B 8h 2.18 .
11 Fe 16l 28 B 8h 2.18 .
11 Fe 16l 29 P 4a 2.58 .
11 Fe 16l 30 P 4a 4.64 .
11 Fe 16l 31 P 4a 4.64 .
11 Fe 16l 32 P 4a 2.58 .
12 Fe 16l 13 Fe 16l 2.86 .
12 Fe 16l 14 Fe 16l 2.60 .
12 Fe 16l 15 Fe 16l 4.49 .
12 Fe 16l 16 Fe 16l 2.96 .
12 Fe 16l 17 Fe 16l 2.96 .
12 Fe 16l 18 Fe 16l 2.86 .
12 Fe 16l 19 Fe 16l 2.48 .
12 Fe 16l 20 Fe 16l 2.64 .
12 Fe 16l 21 B 8h 4.60 .
12 Fe 16l 22 B 8h 4.35 .
12 Fe 16l 23 B 8h 4.60 .
12 Fe 16l 24 B 8h 3.75 .
12 Fe 16l 25 B 8h 2.15 .
12 Fe 16l 26 B 8h 2.16 .
12 Fe 16l 27 B 8h 2.15 .
12 Fe 16l 28 B 8h 3.73 .
12 Fe 16l 29 P 4a 4.49 .
12 Fe 16l 30 P 4a 4.49 .
12 Fe 16l 31 P 4a 2.32 .
12 Fe 16l 32 P 4a 2.32 .
13 Fe 16l 14 Fe 16l 2.96 .
13 Fe 16l 15 Fe 16l 2.96 .
13 Fe 16l 16 Fe 16l 4.49 .
13 Fe 16l 17 Fe 16l 2.60 .
13 Fe 16l 18 Fe 16l 2.64 .
13 Fe 16l 19 Fe 16l 2.48 .
13 Fe 16l 20 Fe 16l 2.86 .
13 Fe 16l 21 B 8h 4.35 .
13 Fe 16l 22 B 8h 4.60 .
13 Fe 16l 23 B 8h 3.75 .
13 Fe 16l 24 B 8h 4.60 .
13 Fe 16l 25 B 8h 2.16 .
13 Fe 16l 26 B 8h 2.15 .
13 Fe 16l 27 B 8h 3.73 .
13 Fe 16l 28 B 8h 2.15 .
13 Fe 16l 29 P 4a 4.49 .
13 Fe 16l 30 P 4a 4.49 .
13 Fe 16l 31 P 4a 2.32 .
13 Fe 16l 32 P 4a 2.32 .
14 Fe 16l 15 Fe 16l 2.64 .
14 Fe 16l 16 Fe 16l 2.86 .
14 Fe 16l 17 Fe 16l 2.86 .
14 Fe 16l 18 Fe 16l 2.96 .
14 Fe 16l 19 Fe 16l 4.24 .
14 Fe 16l 20 Fe 16l 4.49 .
14 Fe 16l 21 B 8h 2.15 .
14 Fe 16l 22 B 8h 3.73 .
14 Fe 16l 23 B 8h 2.15 .
14 Fe 16l 24 B 8h 2.16 .
14 Fe 16l 25 B 8h 4.60 .
14 Fe 16l 26 B 8h 3.75 .
14 Fe 16l 27 B 8h 4.60 .
14 Fe 16l 28 B 8h 4.35 .
14 Fe 16l 29 P 4a 4.49 .
14 Fe 16l 30 P 4a 4.49 .
14 Fe 16l 31 P 4a 2.32 .
14 Fe 16l 32 P 4a 2.32 .
15 Fe 16l 16 Fe 16l 2.86 .
15 Fe 16l 17 Fe 16l 2.86 .
15 Fe 16l 18 Fe 16l 2.96 .
15 Fe 16l 19 Fe 16l 4.24 .
15 Fe 16l 20 Fe 16l 2.60 .
15 Fe 16l 21 B 8h 2.15 .
15 Fe 16l 22 B 8h 2.16 .
15 Fe 16l 23 B 8h 2.15 .
15 Fe 16l 24 B 8h 3.73 .
15 Fe 16l 25 B 8h 4.60 .
15 Fe 16l 26 B 8h 4.35 .
15 Fe 16l 27 B 8h 4.60 .
15 Fe 16l 28 B 8h 3.75 .
15 Fe 16l 29 P 4a 4.49 .
15 Fe 16l 30 P 4a 4.49 .
15 Fe 16l 31 P 4a 2.32 .
15 Fe 16l 32 P 4a 2.32 .
16 Fe 16l 17 Fe 16l 2.64 .
16 Fe 16l 18 Fe 16l 2.60 .
16 Fe 16l 19 Fe 16l 4.24 .
16 Fe 16l 20 Fe 16l 2.96 .
16 Fe 16l 21 B 8h 2.16 .
16 Fe 16l 22 B 8h 2.15 .
16 Fe 16l 23 B 8h 3.73 .
16 Fe 16l 24 B 8h 2.15 .
16 Fe 16l 25 B 8h 4.35 .
16 Fe 16l 26 B 8h 4.60 .
16 Fe 16l 27 B 8h 3.75 .
16 Fe 16l 28 B 8h 4.60 .
16 Fe 16l 29 P 4a 4.49 .
16 Fe 16l 30 P 4a 4.49 .
16 Fe 16l 31 P 4a 2.32 .
16 Fe 16l 32 P 4a 2.32 .
17 Fe 16l 18 Fe 16l 4.49 .
17 Fe 16l 19 Fe 16l 4.24 .
17 Fe 16l 20 Fe 16l 2.96 .
17 Fe 16l 21 B 8h 3.73 .
17 Fe 16l 22 B 8h 2.15 .
17 Fe 16l 23 B 8h 2.16 .
17 Fe 16l 24 B 8h 2.15 .
17 Fe 16l 25 B 8h 3.75 .
17 Fe 16l 26 B 8h 4.60 .
17 Fe 16l 27 B 8h 4.35 .
17 Fe 16l 28 B 8h 4.60 .
17 Fe 16l 29 P 4a 4.49 .
17 Fe 16l 30 P 4a 4.49 .
17 Fe 16l 31 P 4a 2.32 .
17 Fe 16l 32 P 4a 2.32 .
18 Fe 16l 19 Fe 16l 2.48 .
18 Fe 16l 20 Fe 16l 2.86 .
18 Fe 16l 21 B 8h 3.75 .
18 Fe 16l 22 B 8h 4.60 .
18 Fe 16l 23 B 8h 4.35 .
18 Fe 16l 24 B 8h 4.60 .
18 Fe 16l 25 B 8h 3.73 .
18 Fe 16l 26 B 8h 2.15 .
18 Fe 16l 27 B 8h 2.16 .
18 Fe 16l 28 B 8h 2.15 .
18 Fe 16l 29 P 4a 4.49 .
18 Fe 16l 30 P 4a 4.49 .
18 Fe 16l 31 P 4a 2.32 .
18 Fe 16l 32 P 4a 2.32 .
19 Fe 16l 20 Fe 16l 2.48 .
19 Fe 16l 21 B 8h 5.60 .
19 Fe 16l 22 B 8h 5.60 .
19 Fe 16l 23 B 8h 5.60 .
19 Fe 16l 24 B 8h 5.60 .
19 Fe 16l 25 B 8h 2.18 .
19 Fe 16l 26 B 8h 2.18 .
19 Fe 16l 27 B 8h 2.18 .
19 Fe 16l 28 B 8h 2.18 .
19 Fe 16l 29 P 4a 4.64 .
19 Fe 16l 30 P 4a 2.58 .
19 Fe 16l 31 P 4a 2.58 .
19 Fe 16l 32 P 4a 4.64 .
20 Fe 16l 21 B 8h 4.60 .
20 Fe 16l 22 B 8h 3.75 .
20 Fe 16l 23 B 8h 4.60 .
20 Fe 16l 24 B 8h 4.35 .
20 Fe 16l 25 B 8h 2.15 .
20 Fe 16l 26 B 8h 3.73 .
20 Fe 16l 27 B 8h 2.15 .
20 Fe 16l 28 B 8h 2.16 .
20 Fe 16l 29 P 4a 4.49 .
20 Fe 16l 30 P 4a 4.49 .
20 Fe 16l 31 P 4a 2.32 .
20 Fe 16l 32 P 4a 2.32 .
21 B 8h 22 B 8h 3.08 .
21 B 8h 23 B 8h 1.83 .
21 B 8h 24 B 8h 3.08 .
21 B 8h 25 B 8h 6.44 .
21 B 8h 26 B 8h 5.32 .
21 B 8h 27 B 8h 5.54 .
21 B 8h 28 B 8h 5.32 .
21 B 8h 29 P 4a 3.37 .
21 B 8h 30 P 4a 3.37 .
21 B 8h 31 P 4a 3.37 .
21 B 8h 32 P 4a 3.37 .
22 B 8h 23 B 8h 3.08 .
22 B 8h 24 B 8h 1.83 .
22 B 8h 25 B 8h 5.32 .
22 B 8h 26 B 8h 6.44 .
22 B 8h 27 B 8h 5.32 .
22 B 8h 28 B 8h 5.54 .
22 B 8h 29 P 4a 3.37 .
22 B 8h 30 P 4a 3.37 .
22 B 8h 31 P 4a 3.37 .
22 B 8h 32 P 4a 3.37 .
23 B 8h 24 B 8h 3.08 .
23 B 8h 25 B 8h 5.54 .
23 B 8h 26 B 8h 5.32 .
23 B 8h 27 B 8h 6.44 .
23 B 8h 28 B 8h 5.32 .
23 B 8h 29 P 4a 3.37 .
23 B 8h 30 P 4a 3.37 .
23 B 8h 31 P 4a 3.37 .
23 B 8h 32 P 4a 3.37 .
24 B 8h 25 B 8h 5.32 .
24 B 8h 26 B 8h 5.54 .
24 B 8h 27 B 8h 5.32 .
24 B 8h 28 B 8h 6.44 .
24 B 8h 29 P 4a 3.37 .
24 B 8h 30 P 4a 3.37 .
24 B 8h 31 P 4a 3.37 .
24 B 8h 32 P 4a 3.37 .
25 B 8h 26 B 8h 3.08 .
25 B 8h 27 B 8h 1.83 .
25 B 8h 28 B 8h 3.08 .
25 B 8h 29 P 4a 3.37 .
25 B 8h 30 P 4a 3.37 .
25 B 8h 31 P 4a 3.37 .
25 B 8h 32 P 4a 3.37 .
26 B 8h 27 B 8h 3.08 .
26 B 8h 28 B 8h 1.83 .
26 B 8h 29 P 4a 3.37 .
26 B 8h 30 P 4a 3.37 .
26 B 8h 31 P 4a 3.37 .
26 B 8h 32 P 4a 3.37 .
27 B 8h 28 B 8h 3.08 .
27 B 8h 29 P 4a 3.37 .
27 B 8h 30 P 4a 3.37 .
27 B 8h 31 P 4a 3.37 .
27 B 8h 32 P 4a 3.37 .
28 B 8h 29 P 4a 3.37 .
28 B 8h 30 P 4a 3.37 .
28 B 8h 31 P 4a 3.37 .
28 B 8h 32 P 4a 3.37 .
29 P 4a 30 P 4a 3.85 .
29 P 4a 31 P 4a 6.44 .
29 P 4a 32 P 4a 5.16 .
30 P 4a 31 P 4a 5.16 .
30 P 4a 32 P 4a 6.44 .
31 P 4a 32 P 4a 3.85 .
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) = (12, 12, 6) 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-9913
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