Material:

V8Fe3N8

ID:

MMD-2325

Explore database:

Compounds with the same formula: V8Fe3N8 (1 entry found)
Compounds with the same elements: V-Fe-N (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

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

V8Fe3N8

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

10

Structure search

MP

Lattice parameters:

a (Å)

15.9471

b (Å)

4.0299

c (Å)

5.9128

α (deg.)

90.000

β (deg.)

105.056

γ (deg.)

90.000

Volume (Å3)

366.947

Density (g/cm3)

6.219

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-709.3 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: V8Fe3N8

1 entry found

Compounds with the same elements: V-Fe-N

4 entries found

Binary compounds in V-Fe system

7 entries found

Binary compounds in V-N system

No entries found

Binary compounds in Fe-N system

38 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.63 μB/cell

Averaged magnetic moment

0.02 μB/atom

Magnetic polarization, Js = μ0Ms

0.02 T (= 15.9 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 V 4i 0.962577 0.000000 0.749218 -0.11 . .
2 V 4i 0.537423 0.500000 0.250782 -0.11 . .
3 V 4i 0.652459 0.000000 0.490233 -0.04 . .
4 V 4i 0.847541 0.500000 0.509767 -0.04 . .
5 V 4i 0.592553 0.000000 0.953332 -0.08 . .
6 V 4i 0.907447 0.500000 0.046668 -0.08 . .
7 V 4i 0.709663 0.500000 0.820753 -0.14 . .
8 V 4i 0.790337 0.000000 0.179247 -0.14 . .
9 V 4i 0.462577 0.500000 0.749218 -0.11 . .
10 V 4i 0.037423 0.000000 0.250782 -0.11 . .
11 V 4i 0.152459 0.500000 0.490233 -0.04 . .
12 V 4i 0.347541 0.000000 0.509767 -0.04 . .
13 V 4i 0.092553 0.500000 0.953332 -0.08 . .
14 V 4i 0.407447 0.000000 0.046668 -0.08 . .
15 V 4i 0.209663 0.000000 0.820753 -0.14 . .
16 V 4i 0.290337 0.500000 0.179247 -0.14 . .
17 Fe 2d 0.000000 0.500000 0.500000 0.91 . .
18 Fe 2d 0.810602 0.000000 0.771202 0.11 . .
19 Fe 4i 0.689398 0.500000 0.228798 0.11 . .
20 Fe 4i 0.500000 0.000000 0.500000 0.91 . .
21 Fe 4i 0.310602 0.500000 0.771202 0.11 . .
22 Fe 4i 0.189398 0.000000 0.228798 0.11 . .
23 N 4i 0.905981 0.000000 0.040716 0.00 . .
24 N 4i 0.594019 0.500000 0.959284 0.00 . .
25 N 4i 0.852541 0.000000 0.506709 0.01 . .
26 N 4i 0.647459 0.500000 0.493291 0.01 . .
27 N 4i 0.702746 0.000000 0.838693 0.01 . .
28 N 4i 0.797254 0.500000 0.161307 0.01 . .
29 N 4i 0.964455 0.500000 0.772285 -0.00 . .
30 N 4i 0.535545 0.000000 0.227715 -0.00 . .
31 N 4i 0.405981 0.500000 0.040716 0.00 . .
32 N 4i 0.094019 0.000000 0.959284 0.00 . .
33 N 4i 0.352541 0.500000 0.506709 0.01 . .
34 N 4i 0.147459 0.000000 0.493291 0.01 . .
35 N 4i 0.202746 0.500000 0.838693 0.01 . .
36 N 4i 0.297254 0.000000 0.161307 0.01 . .
37 N 4i 0.464455 0.000000 0.772285 -0.00 . .
38 N 4i 0.035545 0.500000 0.227715 -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 V 4i 2 V 4i 6.95 .
1 V 4i 3 V 4i 4.78 .
1 V 4i 4 V 4i 2.84 .
1 V 4i 5 V 4i 6.32 .
1 V 4i 6 V 4i 2.95 .
1 V 4i 7 V 4i 4.63 .
1 V 4i 8 V 4i 3.75 .
1 V 4i 9 V 4i 8.22 .
1 V 4i 10 V 4i 2.89 .
1 V 4i 11 V 4i 4.24 .
1 V 4i 12 V 4i 6.60 .
1 V 4i 13 V 4i 2.92 .
1 V 4i 14 V 4i 6.85 .
1 V 4i 15 V 4i 3.85 .
1 V 4i 16 V 4i 5.56 .
1 V 4i 17 Fe 2d 2.65 .
1 V 4i 18 Fe 2d 2.46 .
1 V 4i 19 Fe 4i 5.05 .
1 V 4i 20 Fe 4i 7.14 .
1 V 4i 21 Fe 4i 5.87 .
1 V 4i 22 Fe 4i 3.97 .
1 V 4i 23 N 4i 2.14 .
1 V 4i 24 N 4i 6.63 .
1 V 4i 25 N 4i 1.96 .
1 V 4i 26 N 4i 5.26 .
1 V 4i 27 N 4i 4.31 .
1 V 4i 28 N 4i 4.28 .
1 V 4i 29 N 4i 2.02 .
1 V 4i 30 N 4i 6.71 .
1 V 4i 31 N 4i 7.12 .
1 V 4i 32 N 4i 2.14 .
1 V 4i 33 N 4i 6.95 .
1 V 4i 34 N 4i 3.65 .
1 V 4i 35 N 4i 4.24 .
1 V 4i 36 N 4i 5.26 .
1 V 4i 37 N 4i 7.97 .
1 V 4i 38 N 4i 3.42 .
2 V 4i 3 V 4i 2.84 .
2 V 4i 4 V 4i 4.78 .
2 V 4i 5 V 4i 2.95 .
2 V 4i 6 V 4i 6.32 .
2 V 4i 7 V 4i 3.75 .
2 V 4i 8 V 4i 4.63 .
2 V 4i 9 V 4i 2.89 .
2 V 4i 10 V 4i 8.22 .
2 V 4i 11 V 4i 6.60 .
2 V 4i 12 V 4i 4.24 .
2 V 4i 13 V 4i 6.85 .
2 V 4i 14 V 4i 2.92 .
2 V 4i 15 V 4i 5.56 .
2 V 4i 16 V 4i 3.85 .
2 V 4i 17 Fe 2d 7.14 .
2 V 4i 18 Fe 2d 5.05 .
2 V 4i 19 Fe 4i 2.46 .
2 V 4i 20 Fe 4i 2.65 .
2 V 4i 21 Fe 4i 3.97 .
2 V 4i 22 Fe 4i 5.87 .
2 V 4i 23 N 4i 6.63 .
2 V 4i 24 N 4i 2.14 .
2 V 4i 25 N 4i 5.26 .
2 V 4i 26 N 4i 1.96 .
2 V 4i 27 N 4i 4.28 .
2 V 4i 28 N 4i 4.31 .
2 V 4i 29 N 4i 6.71 .
2 V 4i 30 N 4i 2.02 .
2 V 4i 31 N 4i 2.14 .
2 V 4i 32 N 4i 7.12 .
2 V 4i 33 N 4i 3.65 .
2 V 4i 34 N 4i 6.95 .
2 V 4i 35 N 4i 5.26 .
2 V 4i 36 N 4i 4.24 .
2 V 4i 37 N 4i 3.42 .
2 V 4i 38 N 4i 7.97 .
3 V 4i 4 V 4i 3.68 .
3 V 4i 5 V 4i 3.07 .
3 V 4i 6 V 4i 4.95 .
3 V 4i 7 V 4i 2.79 .
3 V 4i 8 V 4i 3.21 .
3 V 4i 9 V 4i 4.24 .
3 V 4i 10 V 4i 6.60 .
3 V 4i 11 V 4i 8.22 .
3 V 4i 12 V 4i 4.89 .
3 V 4i 13 V 4i 7.13 .
3 V 4i 14 V 4i 4.10 .
3 V 4i 15 V 4i 7.14 .
3 V 4i 16 V 4i 5.94 .
3 V 4i 17 Fe 2d 5.88 .
3 V 4i 18 Fe 2d 2.64 .
3 V 4i 19 Fe 4i 2.70 .
3 V 4i 20 Fe 4i 2.45 .
3 V 4i 21 Fe 4i 6.31 .
3 V 4i 22 Fe 4i 7.14 .
3 V 4i 23 N 4i 4.48 .
3 V 4i 24 N 4i 3.64 .
3 V 4i 25 N 4i 3.17 .
3 V 4i 26 N 4i 2.02 .
3 V 4i 27 N 4i 2.01 .
3 V 4i 28 N 4i 3.94 .
3 V 4i 29 N 4i 5.22 .
3 V 4i 30 N 4i 2.09 .
3 V 4i 31 N 4i 4.60 .
3 V 4i 32 N 4i 6.87 .
3 V 4i 33 N 4i 5.21 .
3 V 4i 34 N 4i 7.89 .
3 V 4i 35 N 4i 7.48 .
3 V 4i 36 N 4i 5.49 .
3 V 4i 37 N 4i 3.79 .
3 V 4i 38 N 4i 6.82 .
4 V 4i 5 V 4i 4.95 .
4 V 4i 6 V 4i 3.07 .
4 V 4i 7 V 4i 3.21 .
4 V 4i 8 V 4i 2.79 .
4 V 4i 9 V 4i 6.60 .
4 V 4i 10 V 4i 4.24 .
4 V 4i 11 V 4i 4.89 .
4 V 4i 12 V 4i 8.22 .
4 V 4i 13 V 4i 4.10 .
4 V 4i 14 V 4i 7.13 .
4 V 4i 15 V 4i 5.94 .
4 V 4i 16 V 4i 7.14 .
4 V 4i 17 Fe 2d 2.45 .
4 V 4i 18 Fe 2d 2.70 .
4 V 4i 19 Fe 4i 2.64 .
4 V 4i 20 Fe 4i 5.88 .
4 V 4i 21 Fe 4i 7.14 .
4 V 4i 22 Fe 4i 6.31 .
4 V 4i 23 N 4i 3.64 .
4 V 4i 24 N 4i 4.48 .
4 V 4i 25 N 4i 2.02 .
4 V 4i 26 N 4i 3.17 .
4 V 4i 27 N 4i 3.94 .
4 V 4i 28 N 4i 2.01 .
4 V 4i 29 N 4i 2.09 .
4 V 4i 30 N 4i 5.22 .
4 V 4i 31 N 4i 6.87 .
4 V 4i 32 N 4i 4.60 .
4 V 4i 33 N 4i 7.89 .
4 V 4i 34 N 4i 5.21 .
4 V 4i 35 N 4i 5.49 .
4 V 4i 36 N 4i 7.48 .
4 V 4i 37 N 4i 6.82 .
4 V 4i 38 N 4i 3.79 .
5 V 4i 6 V 4i 5.30 .
5 V 4i 7 V 4i 2.99 .
5 V 4i 8 V 4i 3.09 .
5 V 4i 9 V 4i 2.92 .
5 V 4i 10 V 4i 6.85 .
5 V 4i 11 V 4i 7.13 .
5 V 4i 12 V 4i 4.10 .
5 V 4i 13 V 4i 8.22 .
5 V 4i 14 V 4i 3.14 .
5 V 4i 15 V 4i 5.95 .
5 V 4i 16 V 4i 5.69 .
5 V 4i 17 Fe 2d 6.77 .
5 V 4i 18 Fe 2d 3.90 .
5 V 4i 19 Fe 4i 2.79 .
5 V 4i 20 Fe 4i 2.70 .
5 V 4i 21 Fe 4i 4.79 .
5 V 4i 22 Fe 4i 6.74 .
5 V 4i 23 N 4i 4.89 .
5 V 4i 24 N 4i 2.02 .
5 V 4i 25 N 4i 4.57 .
5 V 4i 26 N 4i 3.67 .
5 V 4i 27 N 4i 2.04 .
5 V 4i 28 N 4i 3.76 .
5 V 4i 29 N 4i 6.61 .
5 V 4i 30 N 4i 2.06 .
5 V 4i 31 N 4i 3.74 .
5 V 4i 32 N 4i 7.96 .
5 V 4i 33 N 4i 4.52 .
5 V 4i 34 N 4i 6.91 .
5 V 4i 35 N 4i 6.40 .
5 V 4i 36 N 4i 5.17 .
5 V 4i 37 N 4i 2.05 .
5 V 4i 38 N 4i 7.12 .
6 V 4i 7 V 4i 3.09 .
6 V 4i 8 V 4i 2.99 .
6 V 4i 9 V 4i 6.85 .
6 V 4i 10 V 4i 2.92 .
6 V 4i 11 V 4i 4.10 .
6 V 4i 12 V 4i 7.13 .
6 V 4i 13 V 4i 3.14 .
6 V 4i 14 V 4i 8.22 .
6 V 4i 15 V 4i 5.69 .
6 V 4i 16 V 4i 5.95 .
6 V 4i 17 Fe 2d 2.70 .
6 V 4i 18 Fe 2d 2.79 .
6 V 4i 19 Fe 4i 3.90 .
6 V 4i 20 Fe 4i 6.77 .
6 V 4i 21 Fe 4i 6.74 .
6 V 4i 22 Fe 4i 4.79 .
6 V 4i 23 N 4i 2.02 .
6 V 4i 24 N 4i 4.89 .
6 V 4i 25 N 4i 3.67 .
6 V 4i 26 N 4i 4.57 .
6 V 4i 27 N 4i 3.76 .
6 V 4i 28 N 4i 2.04 .
6 V 4i 29 N 4i 2.06 .
6 V 4i 30 N 4i 6.61 .
6 V 4i 31 N 4i 7.96 .
6 V 4i 32 N 4i 3.74 .
6 V 4i 33 N 4i 6.91 .
6 V 4i 34 N 4i 4.52 .
6 V 4i 35 N 4i 5.17 .
6 V 4i 36 N 4i 6.40 .
6 V 4i 37 N 4i 7.12 .
6 V 4i 38 N 4i 2.05 .
7 V 4i 8 V 4i 2.97 .
7 V 4i 9 V 4i 3.85 .
7 V 4i 10 V 4i 5.56 .
7 V 4i 11 V 4i 7.14 .
7 V 4i 12 V 4i 5.94 .
7 V 4i 13 V 4i 5.95 .
7 V 4i 14 V 4i 5.69 .
7 V 4i 15 V 4i 8.22 .
7 V 4i 16 V 4i 6.78 .
7 V 4i 17 Fe 2d 5.28 .
7 V 4i 18 Fe 2d 2.64 .
7 V 4i 19 Fe 4i 2.52 .
7 V 4i 20 Fe 4i 3.94 .
7 V 4i 21 Fe 4i 6.29 .
7 V 4i 22 Fe 4i 7.67 .
7 V 4i 23 N 4i 3.67 .
7 V 4i 24 N 4i 2.20 .
7 V 4i 25 N 4i 3.86 .
7 V 4i 26 N 4i 1.93 .
7 V 4i 27 N 4i 2.02 .
7 V 4i 28 N 4i 2.13 .
7 V 4i 29 N 4i 4.15 .
7 V 4i 30 N 4i 4.36 .
7 V 4i 31 N 4i 5.33 .
7 V 4i 32 N 4i 6.30 .
7 V 4i 33 N 4i 5.51 .
7 V 4i 34 N 4i 7.36 .
7 V 4i 35 N 4i 7.84 .
7 V 4i 36 N 4i 7.01 .
7 V 4i 37 N 4i 4.34 .
7 V 4i 38 N 4i 5.13 .
8 V 4i 9 V 4i 5.56 .
8 V 4i 10 V 4i 3.85 .
8 V 4i 11 V 4i 5.94 .
8 V 4i 12 V 4i 7.14 .
8 V 4i 13 V 4i 5.69 .
8 V 4i 14 V 4i 5.95 .
8 V 4i 15 V 4i 6.78 .
8 V 4i 16 V 4i 8.22 .
8 V 4i 17 Fe 2d 3.94 .
8 V 4i 18 Fe 2d 2.52 .
8 V 4i 19 Fe 4i 2.64 .
8 V 4i 20 Fe 4i 5.28 .
8 V 4i 21 Fe 4i 7.67 .
8 V 4i 22 Fe 4i 6.29 .
8 V 4i 23 N 4i 2.20 .
8 V 4i 24 N 4i 3.67 .
8 V 4i 25 N 4i 1.93 .
8 V 4i 26 N 4i 3.86 .
8 V 4i 27 N 4i 2.13 .
8 V 4i 28 N 4i 2.02 .
8 V 4i 29 N 4i 4.36 .
8 V 4i 30 N 4i 4.15 .
8 V 4i 31 N 4i 6.30 .
8 V 4i 32 N 4i 5.33 .
8 V 4i 33 N 4i 7.36 .
8 V 4i 34 N 4i 5.51 .
8 V 4i 35 N 4i 7.01 .
8 V 4i 36 N 4i 7.84 .
8 V 4i 37 N 4i 5.13 .
8 V 4i 38 N 4i 4.34 .
9 V 4i 10 V 4i 6.95 .
9 V 4i 11 V 4i 4.78 .
9 V 4i 12 V 4i 2.84 .
9 V 4i 13 V 4i 6.32 .
9 V 4i 14 V 4i 2.95 .
9 V 4i 15 V 4i 4.63 .
9 V 4i 16 V 4i 3.75 .
9 V 4i 17 Fe 2d 7.14 .
9 V 4i 18 Fe 2d 5.87 .
9 V 4i 19 Fe 4i 3.97 .
9 V 4i 20 Fe 4i 2.65 .
9 V 4i 21 Fe 4i 2.46 .
9 V 4i 22 Fe 4i 5.05 .
9 V 4i 23 N 4i 7.12 .
9 V 4i 24 N 4i 2.14 .
9 V 4i 25 N 4i 6.95 .
9 V 4i 26 N 4i 3.65 .
9 V 4i 27 N 4i 4.24 .
9 V 4i 28 N 4i 5.26 .
9 V 4i 29 N 4i 7.97 .
9 V 4i 30 N 4i 3.42 .
9 V 4i 31 N 4i 2.14 .
9 V 4i 32 N 4i 6.63 .
9 V 4i 33 N 4i 1.96 .
9 V 4i 34 N 4i 5.26 .
9 V 4i 35 N 4i 4.31 .
9 V 4i 36 N 4i 4.28 .
9 V 4i 37 N 4i 2.02 .
9 V 4i 38 N 4i 6.71 .
10 V 4i 11 V 4i 2.84 .
10 V 4i 12 V 4i 4.78 .
10 V 4i 13 V 4i 2.95 .
10 V 4i 14 V 4i 6.32 .
10 V 4i 15 V 4i 3.75 .
10 V 4i 16 V 4i 4.63 .
10 V 4i 17 Fe 2d 2.65 .
10 V 4i 18 Fe 2d 3.97 .
10 V 4i 19 Fe 4i 5.87 .
10 V 4i 20 Fe 4i 7.14 .
10 V 4i 21 Fe 4i 5.05 .
10 V 4i 22 Fe 4i 2.46 .
10 V 4i 23 N 4i 2.14 .
10 V 4i 24 N 4i 7.12 .
10 V 4i 25 N 4i 3.65 .
10 V 4i 26 N 4i 6.95 .
10 V 4i 27 N 4i 5.26 .
10 V 4i 28 N 4i 4.24 .
10 V 4i 29 N 4i 3.42 .
10 V 4i 30 N 4i 7.97 .
10 V 4i 31 N 4i 6.63 .
10 V 4i 32 N 4i 2.14 .
10 V 4i 33 N 4i 5.26 .
10 V 4i 34 N 4i 1.96 .
10 V 4i 35 N 4i 4.28 .
10 V 4i 36 N 4i 4.31 .
10 V 4i 37 N 4i 6.71 .
10 V 4i 38 N 4i 2.02 .
11 V 4i 12 V 4i 3.68 .
11 V 4i 13 V 4i 3.07 .
11 V 4i 14 V 4i 4.95 .
11 V 4i 15 V 4i 2.79 .
11 V 4i 16 V 4i 3.21 .
11 V 4i 17 Fe 2d 2.45 .
11 V 4i 18 Fe 2d 6.31 .
11 V 4i 19 Fe 4i 7.14 .
11 V 4i 20 Fe 4i 5.88 .
11 V 4i 21 Fe 4i 2.64 .
11 V 4i 22 Fe 4i 2.70 .
11 V 4i 23 N 4i 4.60 .
11 V 4i 24 N 4i 6.87 .
11 V 4i 25 N 4i 5.21 .
11 V 4i 26 N 4i 7.89 .
11 V 4i 27 N 4i 7.48 .
11 V 4i 28 N 4i 5.49 .
11 V 4i 29 N 4i 3.79 .
11 V 4i 30 N 4i 6.82 .
11 V 4i 31 N 4i 4.48 .
11 V 4i 32 N 4i 3.64 .
11 V 4i 33 N 4i 3.17 .
11 V 4i 34 N 4i 2.02 .
11 V 4i 35 N 4i 2.01 .
11 V 4i 36 N 4i 3.94 .
11 V 4i 37 N 4i 5.22 .
11 V 4i 38 N 4i 2.09 .
12 V 4i 13 V 4i 4.95 .
12 V 4i 14 V 4i 3.07 .
12 V 4i 15 V 4i 3.21 .
12 V 4i 16 V 4i 2.79 .
12 V 4i 17 Fe 2d 5.88 .
12 V 4i 18 Fe 2d 7.14 .
12 V 4i 19 Fe 4i 6.31 .
12 V 4i 20 Fe 4i 2.45 .
12 V 4i 21 Fe 4i 2.70 .
12 V 4i 22 Fe 4i 2.64 .
12 V 4i 23 N 4i 6.87 .
12 V 4i 24 N 4i 4.60 .
12 V 4i 25 N 4i 7.89 .
12 V 4i 26 N 4i 5.21 .
12 V 4i 27 N 4i 5.49 .
12 V 4i 28 N 4i 7.48 .
12 V 4i 29 N 4i 6.82 .
12 V 4i 30 N 4i 3.79 .
12 V 4i 31 N 4i 3.64 .
12 V 4i 32 N 4i 4.48 .
12 V 4i 33 N 4i 2.02 .
12 V 4i 34 N 4i 3.17 .
12 V 4i 35 N 4i 3.94 .
12 V 4i 36 N 4i 2.01 .
12 V 4i 37 N 4i 2.09 .
12 V 4i 38 N 4i 5.22 .
13 V 4i 14 V 4i 5.30 .
13 V 4i 15 V 4i 2.99 .
13 V 4i 16 V 4i 3.09 .
13 V 4i 17 Fe 2d 2.70 .
13 V 4i 18 Fe 2d 4.79 .
13 V 4i 19 Fe 4i 6.74 .
13 V 4i 20 Fe 4i 6.77 .
13 V 4i 21 Fe 4i 3.90 .
13 V 4i 22 Fe 4i 2.79 .
13 V 4i 23 N 4i 3.74 .
13 V 4i 24 N 4i 7.96 .
13 V 4i 25 N 4i 4.52 .
13 V 4i 26 N 4i 6.91 .
13 V 4i 27 N 4i 6.40 .
13 V 4i 28 N 4i 5.17 .
13 V 4i 29 N 4i 2.05 .
13 V 4i 30 N 4i 7.12 .
13 V 4i 31 N 4i 4.89 .
13 V 4i 32 N 4i 2.02 .
13 V 4i 33 N 4i 4.57 .
13 V 4i 34 N 4i 3.67 .
13 V 4i 35 N 4i 2.04 .
13 V 4i 36 N 4i 3.76 .
13 V 4i 37 N 4i 6.61 .
13 V 4i 38 N 4i 2.06 .
14 V 4i 15 V 4i 3.09 .
14 V 4i 16 V 4i 2.99 .
14 V 4i 17 Fe 2d 6.77 .
14 V 4i 18 Fe 2d 6.74 .
14 V 4i 19 Fe 4i 4.79 .
14 V 4i 20 Fe 4i 2.70 .
14 V 4i 21 Fe 4i 2.79 .
14 V 4i 22 Fe 4i 3.90 .
14 V 4i 23 N 4i 7.96 .
14 V 4i 24 N 4i 3.74 .
14 V 4i 25 N 4i 6.91 .
14 V 4i 26 N 4i 4.52 .
14 V 4i 27 N 4i 5.17 .
14 V 4i 28 N 4i 6.40 .
14 V 4i 29 N 4i 7.12 .
14 V 4i 30 N 4i 2.05 .
14 V 4i 31 N 4i 2.02 .
14 V 4i 32 N 4i 4.89 .
14 V 4i 33 N 4i 3.67 .
14 V 4i 34 N 4i 4.57 .
14 V 4i 35 N 4i 3.76 .
14 V 4i 36 N 4i 2.04 .
14 V 4i 37 N 4i 2.06 .
14 V 4i 38 N 4i 6.61 .
15 V 4i 16 V 4i 2.97 .
15 V 4i 17 Fe 2d 3.94 .
15 V 4i 18 Fe 2d 6.29 .
15 V 4i 19 Fe 4i 7.67 .
15 V 4i 20 Fe 4i 5.28 .
15 V 4i 21 Fe 4i 2.64 .
15 V 4i 22 Fe 4i 2.52 .
15 V 4i 23 N 4i 5.33 .
15 V 4i 24 N 4i 6.30 .
15 V 4i 25 N 4i 5.51 .
15 V 4i 26 N 4i 7.36 .
15 V 4i 27 N 4i 7.84 .
15 V 4i 28 N 4i 7.01 .
15 V 4i 29 N 4i 4.34 .
15 V 4i 30 N 4i 5.13 .
15 V 4i 31 N 4i 3.67 .
15 V 4i 32 N 4i 2.20 .
15 V 4i 33 N 4i 3.86 .
15 V 4i 34 N 4i 1.93 .
15 V 4i 35 N 4i 2.02 .
15 V 4i 36 N 4i 2.13 .
15 V 4i 37 N 4i 4.15 .
15 V 4i 38 N 4i 4.36 .
16 V 4i 17 Fe 2d 5.28 .
16 V 4i 18 Fe 2d 7.67 .
16 V 4i 19 Fe 4i 6.29 .
16 V 4i 20 Fe 4i 3.94 .
16 V 4i 21 Fe 4i 2.52 .
16 V 4i 22 Fe 4i 2.64 .
16 V 4i 23 N 4i 6.30 .
16 V 4i 24 N 4i 5.33 .
16 V 4i 25 N 4i 7.36 .
16 V 4i 26 N 4i 5.51 .
16 V 4i 27 N 4i 7.01 .
16 V 4i 28 N 4i 7.84 .
16 V 4i 29 N 4i 5.13 .
16 V 4i 30 N 4i 4.34 .
16 V 4i 31 N 4i 2.20 .
16 V 4i 32 N 4i 3.67 .
16 V 4i 33 N 4i 1.93 .
16 V 4i 34 N 4i 3.86 .
16 V 4i 35 N 4i 2.13 .
16 V 4i 36 N 4i 2.02 .
16 V 4i 37 N 4i 4.36 .
16 V 4i 38 N 4i 4.15 .
17 Fe 2d 18 Fe 2d 4.27 .
17 Fe 2d 19 Fe 4i 4.79 .
17 Fe 2d 20 Fe 4i 8.22 .
17 Fe 2d 21 Fe 4i 4.79 .
17 Fe 2d 22 Fe 4i 4.27 .
17 Fe 2d 23 N 4i 3.40 .
17 Fe 2d 24 N 4i 6.43 .
17 Fe 2d 25 N 4i 3.10 .
17 Fe 2d 26 N 4i 5.61 .
17 Fe 2d 27 N 4i 5.67 .
17 Fe 2d 28 N 4i 3.33 .
17 Fe 2d 29 N 4i 1.84 .
17 Fe 2d 30 N 4i 7.44 .
17 Fe 2d 31 N 4i 6.43 .
17 Fe 2d 32 N 4i 3.40 .
17 Fe 2d 33 N 4i 5.61 .
17 Fe 2d 34 N 4i 3.10 .
17 Fe 2d 35 N 4i 3.33 .
17 Fe 2d 36 N 4i 5.67 .
17 Fe 2d 37 N 4i 7.44 .
17 Fe 2d 38 N 4i 1.84 .
18 Fe 2d 19 Fe 4i 3.86 .
18 Fe 2d 20 Fe 4i 4.79 .
18 Fe 2d 21 Fe 4i 8.22 .
18 Fe 2d 22 Fe 4i 5.94 .
18 Fe 2d 23 N 4i 1.90 .
18 Fe 2d 24 N 4i 4.38 .
18 Fe 2d 25 N 4i 1.85 .
18 Fe 2d 26 N 4i 3.36 .
18 Fe 2d 27 N 4i 1.86 .
18 Fe 2d 28 N 4i 3.11 .
18 Fe 2d 29 N 4i 3.17 .
18 Fe 2d 30 N 4i 4.72 .
18 Fe 2d 31 N 4i 7.06 .
18 Fe 2d 32 N 4i 4.36 .
18 Fe 2d 33 N 4i 7.34 .
18 Fe 2d 34 N 4i 5.93 .
18 Fe 2d 35 N 4i 6.48 .
18 Fe 2d 36 N 4i 7.50 .
18 Fe 2d 37 N 4i 5.52 .
18 Fe 2d 38 N 4i 4.38 .
19 Fe 4i 20 Fe 4i 4.27 .
19 Fe 4i 21 Fe 4i 5.94 .
19 Fe 4i 22 Fe 4i 8.22 .
19 Fe 4i 23 N 4i 4.38 .
19 Fe 4i 24 N 4i 1.90 .
19 Fe 4i 25 N 4i 3.36 .
19 Fe 4i 26 N 4i 1.85 .
19 Fe 4i 27 N 4i 3.11 .
19 Fe 4i 28 N 4i 1.86 .
19 Fe 4i 29 N 4i 4.72 .
19 Fe 4i 30 N 4i 3.17 .
19 Fe 4i 31 N 4i 4.36 .
19 Fe 4i 32 N 4i 7.06 .
19 Fe 4i 33 N 4i 5.93 .
19 Fe 4i 34 N 4i 7.34 .
19 Fe 4i 35 N 4i 7.50 .
19 Fe 4i 36 N 4i 6.48 .
19 Fe 4i 37 N 4i 4.38 .
19 Fe 4i 38 N 4i 5.52 .
20 Fe 4i 21 Fe 4i 4.27 .
20 Fe 4i 22 Fe 4i 4.79 .
20 Fe 4i 23 N 4i 6.43 .
20 Fe 4i 24 N 4i 3.40 .
20 Fe 4i 25 N 4i 5.61 .
20 Fe 4i 26 N 4i 3.10 .
20 Fe 4i 27 N 4i 3.33 .
20 Fe 4i 28 N 4i 5.67 .
20 Fe 4i 29 N 4i 7.44 .
20 Fe 4i 30 N 4i 1.84 .
20 Fe 4i 31 N 4i 3.40 .
20 Fe 4i 32 N 4i 6.43 .
20 Fe 4i 33 N 4i 3.10 .
20 Fe 4i 34 N 4i 5.61 .
20 Fe 4i 35 N 4i 5.67 .
20 Fe 4i 36 N 4i 3.33 .
20 Fe 4i 37 N 4i 1.84 .
20 Fe 4i 38 N 4i 7.44 .
21 Fe 4i 22 Fe 4i 3.86 .
21 Fe 4i 23 N 4i 7.06 .
21 Fe 4i 24 N 4i 4.36 .
21 Fe 4i 25 N 4i 7.34 .
21 Fe 4i 26 N 4i 5.93 .
21 Fe 4i 27 N 4i 6.48 .
21 Fe 4i 28 N 4i 7.50 .
21 Fe 4i 29 N 4i 5.52 .
21 Fe 4i 30 N 4i 4.38 .
21 Fe 4i 31 N 4i 1.90 .
21 Fe 4i 32 N 4i 4.38 .
21 Fe 4i 33 N 4i 1.85 .
21 Fe 4i 34 N 4i 3.36 .
21 Fe 4i 35 N 4i 1.86 .
21 Fe 4i 36 N 4i 3.11 .
21 Fe 4i 37 N 4i 3.17 .
21 Fe 4i 38 N 4i 4.72 .
22 Fe 4i 23 N 4i 4.36 .
22 Fe 4i 24 N 4i 7.06 .
22 Fe 4i 25 N 4i 5.93 .
22 Fe 4i 26 N 4i 7.34 .
22 Fe 4i 27 N 4i 7.50 .
22 Fe 4i 28 N 4i 6.48 .
22 Fe 4i 29 N 4i 4.38 .
22 Fe 4i 30 N 4i 5.52 .
22 Fe 4i 31 N 4i 4.38 .
22 Fe 4i 32 N 4i 1.90 .
22 Fe 4i 33 N 4i 3.36 .
22 Fe 4i 34 N 4i 1.85 .
22 Fe 4i 35 N 4i 3.11 .
22 Fe 4i 36 N 4i 1.86 .
22 Fe 4i 37 N 4i 4.72 .
22 Fe 4i 38 N 4i 3.17 .
23 N 4i 24 N 4i 5.27 .
23 N 4i 25 N 4i 3.05 .
23 N 4i 26 N 4i 4.96 .
23 N 4i 27 N 4i 3.15 .
23 N 4i 28 N 4i 2.87 .
23 N 4i 29 N 4i 2.87 .
23 N 4i 30 N 4i 6.29 .
23 N 4i 31 N 4i 8.22 .
23 N 4i 32 N 4i 3.16 .
23 N 4i 33 N 4i 7.22 .
23 N 4i 34 N 4i 4.08 .
23 N 4i 35 N 4i 5.55 .
23 N 4i 36 N 4i 6.09 .
23 N 4i 37 N 4i 6.80 .
23 N 4i 38 N 4i 2.89 .
24 N 4i 25 N 4i 4.96 .
24 N 4i 26 N 4i 3.05 .
24 N 4i 27 N 4i 2.87 .
24 N 4i 28 N 4i 3.15 .
24 N 4i 29 N 4i 6.29 .
24 N 4i 30 N 4i 2.87 .
24 N 4i 31 N 4i 3.16 .
24 N 4i 32 N 4i 8.22 .
24 N 4i 33 N 4i 4.08 .
24 N 4i 34 N 4i 7.22 .
24 N 4i 35 N 4i 6.09 .
24 N 4i 36 N 4i 5.55 .
24 N 4i 37 N 4i 2.89 .
24 N 4i 38 N 4i 6.80 .
25 N 4i 26 N 4i 3.82 .
25 N 4i 27 N 4i 3.46 .
25 N 4i 28 N 4i 2.84 .
25 N 4i 29 N 4i 2.87 .
25 N 4i 30 N 4i 4.89 .
25 N 4i 31 N 4i 7.22 .
25 N 4i 32 N 4i 4.08 .
25 N 4i 33 N 4i 8.22 .
25 N 4i 34 N 4i 4.72 .
25 N 4i 35 N 4i 5.78 .
25 N 4i 36 N 4i 7.14 .
25 N 4i 37 N 4i 6.57 .
25 N 4i 38 N 4i 4.22 .
26 N 4i 27 N 4i 2.84 .
26 N 4i 28 N 4i 3.46 .
26 N 4i 29 N 4i 4.89 .
26 N 4i 30 N 4i 2.87 .
26 N 4i 31 N 4i 4.08 .
26 N 4i 32 N 4i 7.22 .
26 N 4i 33 N 4i 4.72 .
26 N 4i 34 N 4i 8.22 .
26 N 4i 35 N 4i 7.14 .
26 N 4i 36 N 4i 5.78 .
26 N 4i 37 N 4i 4.22 .
26 N 4i 38 N 4i 6.57 .
27 N 4i 28 N 4i 2.91 .
27 N 4i 29 N 4i 4.74 .
27 N 4i 30 N 4i 3.89 .
27 N 4i 31 N 4i 5.55 .
27 N 4i 32 N 4i 6.09 .
27 N 4i 33 N 4i 5.78 .
27 N 4i 34 N 4i 7.14 .
27 N 4i 35 N 4i 8.22 .
27 N 4i 36 N 4i 6.66 .
27 N 4i 37 N 4i 3.72 .
27 N 4i 38 N 4i 5.58 .
28 N 4i 29 N 4i 3.89 .
28 N 4i 30 N 4i 4.74 .
28 N 4i 31 N 4i 6.09 .
28 N 4i 32 N 4i 5.55 .
28 N 4i 33 N 4i 7.14 .
28 N 4i 34 N 4i 5.78 .
28 N 4i 35 N 4i 6.66 .
28 N 4i 36 N 4i 8.22 .
28 N 4i 37 N 4i 5.58 .
28 N 4i 38 N 4i 3.72 .
29 N 4i 30 N 4i 7.05 .
29 N 4i 31 N 4i 6.80 .
29 N 4i 32 N 4i 2.89 .
29 N 4i 33 N 4i 6.57 .
29 N 4i 34 N 4i 4.22 .
29 N 4i 35 N 4i 3.72 .
29 N 4i 36 N 4i 5.58 .
29 N 4i 37 N 4i 8.22 .
29 N 4i 38 N 4i 2.64 .
30 N 4i 31 N 4i 2.89 .
30 N 4i 32 N 4i 6.80 .
30 N 4i 33 N 4i 4.22 .
30 N 4i 34 N 4i 6.57 .
30 N 4i 35 N 4i 5.58 .
30 N 4i 36 N 4i 3.72 .
30 N 4i 37 N 4i 2.64 .
30 N 4i 38 N 4i 8.22 .
31 N 4i 32 N 4i 5.27 .
31 N 4i 33 N 4i 3.05 .
31 N 4i 34 N 4i 4.96 .
31 N 4i 35 N 4i 3.15 .
31 N 4i 36 N 4i 2.87 .
31 N 4i 37 N 4i 2.87 .
31 N 4i 38 N 4i 6.29 .
32 N 4i 33 N 4i 4.96 .
32 N 4i 34 N 4i 3.05 .
32 N 4i 35 N 4i 2.87 .
32 N 4i 36 N 4i 3.15 .
32 N 4i 37 N 4i 6.29 .
32 N 4i 38 N 4i 2.87 .
33 N 4i 34 N 4i 3.82 .
33 N 4i 35 N 4i 3.46 .
33 N 4i 36 N 4i 2.84 .
33 N 4i 37 N 4i 2.87 .
33 N 4i 38 N 4i 4.89 .
34 N 4i 35 N 4i 2.84 .
34 N 4i 36 N 4i 3.46 .
34 N 4i 37 N 4i 4.89 .
34 N 4i 38 N 4i 2.87 .
35 N 4i 36 N 4i 2.91 .
35 N 4i 37 N 4i 4.74 .
35 N 4i 38 N 4i 3.89 .
36 N 4i 37 N 4i 3.89 .
36 N 4i 38 N 4i 4.74 .
37 N 4i 38 N 4i 7.05 .
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-1247009
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