Material:

V(FeN)4

ID:

MMD-2297

Explore database:

Compounds with the same formula: V(FeN)4 (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

triclinic

Space group number

2

Hermann-Mauguin

P-1

Hall

-P 1

Point group

-1

Structure data:

Normalized formula

V(FeN)4

The number of formula units per unit cell

2

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

9

Structure search

MP

Lattice parameters:

a (Å)

4.9282

b (Å)

4.9380

c (Å)

7.6752

α (deg.)

84.529

β (deg.)

72.567

γ (deg.)

70.299

Volume (Å3)

167.765

Density (g/cm3)

6.540

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-99.8 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: V(FeN)4

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

11.63 μB/cell

Averaged magnetic moment

0.65 μB/atom

Magnetic polarization, Js = μ0Ms

0.81 T (= 644.6 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 V 2i 0.148374 0.740322 0.782503 -0.05 . .
2 V 2i 0.851626 0.259678 0.217497 -0.05 . .
3 Fe 2i 0.387540 0.728674 0.212942 0.31 . .
4 Fe 2i 0.612460 0.271326 0.787058 0.31 . .
5 Fe 2i 0.741679 0.745779 0.996537 0.31 . .
6 Fe 2i 0.258321 0.254221 0.003463 0.31 . .
7 Fe 2i 0.573003 0.771522 0.612488 2.29 . .
8 Fe 2i 0.426997 0.228478 0.387512 2.29 . .
9 Fe 2i 0.039453 0.234576 0.621450 2.24 . .
10 Fe 2i 0.960547 0.765424 0.378550 2.24 . .
11 N 2i 0.298523 0.003204 0.603581 0.06 . .
12 N 2i 0.701477 0.996796 0.396419 0.06 . .
13 N 2i 0.151965 0.851063 0.011042 -0.01 . .
14 N 2i 0.848035 0.148937 0.988958 -0.01 . .
15 N 2i 0.398701 0.503582 0.816348 0.01 . .
16 N 2i 0.601299 0.496418 0.183652 0.01 . .
17 N 2i 0.197470 0.500648 0.389991 0.11 . .
18 N 2i 0.802530 0.499352 0.610009 0.11 . .
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 2i 2 V 2i 4.01 .
1 V 2i 3 Fe 2i 3.82 .
1 V 2i 4 Fe 2i 2.66 .
1 V 2i 5 Fe 2i 2.17 .
1 V 2i 6 Fe 2i 2.80 .
1 V 2i 7 Fe 2i 2.16 .
1 V 2i 8 Fe 2i 3.75 .
1 V 2i 9 Fe 2i 2.59 .
1 V 2i 10 Fe 2i 3.47 .
1 V 2i 11 N 2i 1.95 .
1 V 2i 12 N 2i 3.82 .
1 V 2i 13 N 2i 1.89 .
1 V 2i 14 N 2i 2.44 .
1 V 2i 15 N 2i 1.46 .
1 V 2i 16 N 2i 3.84 .
1 V 2i 17 N 2i 3.25 .
1 V 2i 18 N 2i 2.95 .
2 V 2i 3 Fe 2i 2.66 .
2 V 2i 4 Fe 2i 3.82 .
2 V 2i 5 Fe 2i 2.80 .
2 V 2i 6 Fe 2i 2.17 .
2 V 2i 7 Fe 2i 3.75 .
2 V 2i 8 Fe 2i 2.16 .
2 V 2i 9 Fe 2i 3.47 .
2 V 2i 10 Fe 2i 2.59 .
2 V 2i 11 N 2i 3.82 .
2 V 2i 12 N 2i 1.95 .
2 V 2i 13 N 2i 2.44 .
2 V 2i 14 N 2i 1.89 .
2 V 2i 15 N 2i 3.84 .
2 V 2i 16 N 2i 1.46 .
2 V 2i 17 N 2i 2.95 .
2 V 2i 18 N 2i 3.25 .
3 Fe 2i 4 Fe 2i 3.82 .
3 Fe 2i 5 Fe 2i 2.04 .
3 Fe 2i 6 Fe 2i 2.90 .
3 Fe 2i 7 Fe 2i 3.50 .
3 Fe 2i 8 Fe 2i 2.67 .
3 Fe 2i 9 Fe 2i 3.79 .
3 Fe 2i 10 Fe 2i 2.06 .
3 Fe 2i 11 N 2i 3.26 .
3 Fe 2i 12 N 2i 3.03 .
3 Fe 2i 13 N 2i 2.13 .
3 Fe 2i 14 N 2i 3.24 .
3 Fe 2i 15 N 2i 3.32 .
3 Fe 2i 16 N 2i 1.25 .
3 Fe 2i 17 N 2i 1.91 .
3 Fe 2i 18 N 2i 3.89 .
4 Fe 2i 5 Fe 2i 2.90 .
4 Fe 2i 6 Fe 2i 2.04 .
4 Fe 2i 7 Fe 2i 2.67 .
4 Fe 2i 8 Fe 2i 3.50 .
4 Fe 2i 9 Fe 2i 2.06 .
4 Fe 2i 10 Fe 2i 3.79 .
4 Fe 2i 11 N 2i 3.03 .
4 Fe 2i 12 N 2i 3.26 .
4 Fe 2i 13 N 2i 3.24 .
4 Fe 2i 14 N 2i 2.13 .
4 Fe 2i 15 N 2i 1.25 .
4 Fe 2i 16 N 2i 3.32 .
4 Fe 2i 17 N 2i 3.89 .
4 Fe 2i 18 N 2i 1.91 .
5 Fe 2i 6 Fe 2i 2.81 .
5 Fe 2i 7 Fe 2i 3.27 .
5 Fe 2i 8 Fe 2i 3.63 .
5 Fe 2i 9 Fe 2i 3.63 .
5 Fe 2i 10 Fe 2i 3.43 .
5 Fe 2i 11 N 2i 3.86 .
5 Fe 2i 12 N 2i 3.35 .
5 Fe 2i 13 N 2i 2.29 .
5 Fe 2i 14 N 2i 2.21 .
5 Fe 2i 15 N 2i 2.97 .
5 Fe 2i 16 N 2i 1.92 .
5 Fe 2i 17 N 2i 3.80 .
5 Fe 2i 18 N 2i 3.21 .
6 Fe 2i 7 Fe 2i 3.63 .
6 Fe 2i 8 Fe 2i 3.27 .
6 Fe 2i 9 Fe 2i 3.43 .
6 Fe 2i 10 Fe 2i 3.63 .
6 Fe 2i 11 N 2i 3.35 .
6 Fe 2i 12 N 2i 3.86 .
6 Fe 2i 13 N 2i 2.21 .
6 Fe 2i 14 N 2i 2.29 .
6 Fe 2i 15 N 2i 1.92 .
6 Fe 2i 16 N 2i 2.97 .
6 Fe 2i 17 N 2i 3.21 .
6 Fe 2i 18 N 2i 3.80 .
7 Fe 2i 8 Fe 2i 2.74 .
7 Fe 2i 9 Fe 2i 2.83 .
7 Fe 2i 10 Fe 2i 2.19 .
7 Fe 2i 11 N 2i 1.46 .
7 Fe 2i 12 N 2i 1.97 .
7 Fe 2i 13 N 2i 3.11 .
7 Fe 2i 14 N 2i 3.87 .
7 Fe 2i 15 N 2i 2.12 .
7 Fe 2i 16 N 2i 3.63 .
7 Fe 2i 17 N 2i 2.95 .
7 Fe 2i 18 N 2i 1.43 .
8 Fe 2i 9 Fe 2i 2.19 .
8 Fe 2i 10 Fe 2i 2.83 .
8 Fe 2i 11 N 2i 1.97 .
8 Fe 2i 12 N 2i 1.46 .
8 Fe 2i 13 N 2i 3.87 .
8 Fe 2i 14 N 2i 3.11 .
8 Fe 2i 15 N 2i 3.63 .
8 Fe 2i 16 N 2i 2.12 .
8 Fe 2i 17 N 2i 1.43 .
8 Fe 2i 18 N 2i 2.95 .
9 Fe 2i 10 Fe 2i 3.05 .
9 Fe 2i 11 N 2i 1.38 .
9 Fe 2i 12 N 2i 3.07 .
9 Fe 2i 13 N 2i 3.47 .
9 Fe 2i 14 N 2i 2.73 .
9 Fe 2i 15 N 2i 2.95 .
9 Fe 2i 16 N 2i 4.08 .
9 Fe 2i 17 N 2i 2.21 .
9 Fe 2i 18 N 2i 1.45 .
10 Fe 2i 11 N 2i 3.07 .
10 Fe 2i 12 N 2i 1.38 .
10 Fe 2i 13 N 2i 2.73 .
10 Fe 2i 14 N 2i 3.47 .
10 Fe 2i 15 N 2i 4.08 .
10 Fe 2i 16 N 2i 2.95 .
10 Fe 2i 17 N 2i 1.45 .
10 Fe 2i 18 N 2i 2.21 .
11 N 2i 12 N 2i 2.13 .
11 N 2i 13 N 2i 3.07 .
11 N 2i 14 N 2i 3.10 .
11 N 2i 15 N 2i 2.81 .
11 N 2i 16 N 2i 3.87 .
11 N 2i 17 N 2i 2.80 .
11 N 2i 18 N 2i 2.81 .
12 N 2i 13 N 2i 3.10 .
12 N 2i 14 N 2i 3.07 .
12 N 2i 15 N 2i 3.87 .
12 N 2i 16 N 2i 2.81 .
12 N 2i 17 N 2i 2.81 .
12 N 2i 18 N 2i 2.80 .
13 N 2i 14 N 2i 1.75 .
13 N 2i 15 N 2i 2.16 .
13 N 2i 16 N 2i 2.90 .
13 N 2i 17 N 2i 3.27 .
13 N 2i 18 N 2i 3.76 .
14 N 2i 15 N 2i 2.90 .
14 N 2i 16 N 2i 2.16 .
14 N 2i 17 N 2i 3.76 .
14 N 2i 18 N 2i 3.27 .
15 N 2i 16 N 2i 3.25 .
15 N 2i 17 N 2i 3.70 .
15 N 2i 18 N 2i 2.14 .
16 N 2i 17 N 2i 2.14 .
16 N 2i 18 N 2i 3.70 .
17 N 2i 18 N 2i 2.16 .
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-1245944
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