Material:

VFe2N3

ID:

MMD-2323

Explore database:

Compounds with the same formula: VFe2N3 (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

orthorhombic

Space group number

36

Hermann-Mauguin

Cmc2_1

Hall

C 2c -2

Point group

mm2

Structure data:

Normalized formula

VFe2N3

The number of formula units per unit cell

4

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

9.2124

b (Å)

5.2476

c (Å)

4.9250

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

238.091

Density (g/cm3)

5.709

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-272.2 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: VFe2N3

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

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 V 4a 0.680227 0.000000 0.978617 0.00 . .
2 V 4a 0.319773 0.000000 0.478617 0.00 . .
3 V 4a 0.180227 0.500000 0.978617 -0.00 . .
4 V 4a 0.819773 0.500000 0.478617 -0.00 . .
5 Fe 8b 0.644951 0.653622 0.998720 -0.00 . .
6 Fe 8b 0.144951 0.846378 0.998720 0.00 . .
7 Fe 8b 0.855049 0.846378 0.498720 0.00 . .
8 Fe 8b 0.355049 0.653622 0.498720 -0.00 . .
9 Fe 8b 0.144951 0.153622 0.998720 0.00 . .
10 Fe 8b 0.644951 0.346378 0.998720 -0.00 . .
11 Fe 8b 0.355049 0.346378 0.498720 -0.00 . .
12 Fe 8b 0.855049 0.153622 0.498720 0.00 . .
13 N 8b 0.682395 0.681601 0.366765 0.00 . .
14 N 8b 0.182395 0.818399 0.366765 -0.00 . .
15 N 8b 0.817605 0.818399 0.866765 -0.00 . .
16 N 8b 0.317605 0.681601 0.866765 0.00 . .
17 N 8b 0.671939 0.000000 0.362411 -0.00 . .
18 N 8b 0.328061 0.000000 0.862411 -0.00 . .
19 N 8b 0.182395 0.181601 0.366765 -0.00 . .
20 N 8b 0.682395 0.318399 0.366765 0.00 . .
21 N 4a 0.317605 0.318399 0.866765 0.00 . .
22 N 4a 0.817605 0.181601 0.866765 -0.00 . .
23 N 4a 0.171939 0.500000 0.362411 0.00 . .
24 N 4a 0.828061 0.500000 0.862411 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 4a 2 V 4a 4.13 .
1 V 4a 3 V 4a 5.30 .
1 V 4a 4 V 4a 3.82 .
1 V 4a 5 Fe 8b 1.85 .
1 V 4a 6 Fe 8b 4.36 .
1 V 4a 7 Fe 8b 2.97 .
1 V 4a 8 Fe 8b 4.23 .
1 V 4a 9 Fe 8b 4.36 .
1 V 4a 10 Fe 8b 1.85 .
1 V 4a 11 Fe 8b 4.23 .
1 V 4a 12 Fe 8b 2.97 .
1 V 4a 13 N 8b 2.54 .
1 V 4a 14 N 8b 5.06 .
1 V 4a 15 N 8b 1.68 .
1 V 4a 16 N 8b 3.78 .
1 V 4a 17 N 8b 1.89 .
1 V 4a 18 N 8b 3.29 .
1 V 4a 19 N 8b 5.06 .
1 V 4a 20 N 8b 2.54 .
1 V 4a 21 N 4a 3.78 .
1 V 4a 22 N 4a 1.68 .
1 V 4a 23 N 4a 5.57 .
1 V 4a 24 N 4a 3.01 .
2 V 4a 3 V 4a 3.82 .
2 V 4a 4 V 4a 5.30 .
2 V 4a 5 Fe 8b 4.23 .
2 V 4a 6 Fe 8b 2.97 .
2 V 4a 7 Fe 8b 4.36 .
2 V 4a 8 Fe 8b 1.85 .
2 V 4a 9 Fe 8b 2.97 .
2 V 4a 10 Fe 8b 4.23 .
2 V 4a 11 Fe 8b 1.85 .
2 V 4a 12 Fe 8b 4.36 .
2 V 4a 13 N 8b 3.78 .
2 V 4a 14 N 8b 1.68 .
2 V 4a 15 N 8b 5.06 .
2 V 4a 16 N 8b 2.54 .
2 V 4a 17 N 8b 3.29 .
2 V 4a 18 N 8b 1.89 .
2 V 4a 19 N 8b 1.68 .
2 V 4a 20 N 8b 3.78 .
2 V 4a 21 N 4a 2.54 .
2 V 4a 22 N 4a 5.06 .
2 V 4a 23 N 4a 3.01 .
2 V 4a 24 N 4a 5.57 .
3 V 4a 4 V 4a 4.13 .
3 V 4a 5 Fe 8b 4.36 .
3 V 4a 6 Fe 8b 1.85 .
3 V 4a 7 Fe 8b 4.23 .
3 V 4a 8 Fe 8b 2.97 .
3 V 4a 9 Fe 8b 1.85 .
3 V 4a 10 Fe 8b 4.36 .
3 V 4a 11 Fe 8b 2.97 .
3 V 4a 12 Fe 8b 4.23 .
3 V 4a 13 N 8b 5.06 .
3 V 4a 14 N 8b 2.54 .
3 V 4a 15 N 8b 3.78 .
3 V 4a 16 N 8b 1.68 .
3 V 4a 17 N 8b 5.57 .
3 V 4a 18 N 8b 3.01 .
3 V 4a 19 N 8b 2.54 .
3 V 4a 20 N 8b 5.06 .
3 V 4a 21 N 4a 1.68 .
3 V 4a 22 N 4a 3.78 .
3 V 4a 23 N 4a 1.89 .
3 V 4a 24 N 4a 3.29 .
4 V 4a 5 Fe 8b 2.97 .
4 V 4a 6 Fe 8b 4.23 .
4 V 4a 7 Fe 8b 1.85 .
4 V 4a 8 Fe 8b 4.36 .
4 V 4a 9 Fe 8b 4.23 .
4 V 4a 10 Fe 8b 2.97 .
4 V 4a 11 Fe 8b 4.36 .
4 V 4a 12 Fe 8b 1.85 .
4 V 4a 13 N 8b 1.68 .
4 V 4a 14 N 8b 3.78 .
4 V 4a 15 N 8b 2.54 .
4 V 4a 16 N 8b 5.06 .
4 V 4a 17 N 8b 3.01 .
4 V 4a 18 N 8b 5.57 .
4 V 4a 19 N 8b 3.78 .
4 V 4a 20 N 8b 1.68 .
4 V 4a 21 N 4a 5.06 .
4 V 4a 22 N 4a 2.54 .
4 V 4a 23 N 4a 3.29 .
4 V 4a 24 N 4a 1.89 .
5 Fe 8b 6 Fe 8b 4.72 .
5 Fe 8b 7 Fe 8b 3.29 .
5 Fe 8b 8 Fe 8b 3.63 .
5 Fe 8b 9 Fe 8b 5.30 .
5 Fe 8b 10 Fe 8b 1.61 .
5 Fe 8b 11 Fe 8b 3.97 .
5 Fe 8b 12 Fe 8b 4.09 .
5 Fe 8b 13 N 8b 1.85 .
5 Fe 8b 14 N 8b 4.71 .
5 Fe 8b 15 N 8b 1.92 .
5 Fe 8b 16 N 8b 3.09 .
5 Fe 8b 17 N 8b 2.56 .
5 Fe 8b 18 N 8b 3.50 .
5 Fe 8b 19 N 8b 5.25 .
5 Fe 8b 20 N 8b 2.55 .
5 Fe 8b 21 N 4a 3.55 .
5 Fe 8b 22 N 4a 3.01 .
5 Fe 8b 23 N 4a 4.78 .
5 Fe 8b 24 N 4a 1.99 .
6 Fe 8b 7 Fe 8b 3.63 .
6 Fe 8b 8 Fe 8b 3.29 .
6 Fe 8b 9 Fe 8b 1.61 .
6 Fe 8b 10 Fe 8b 5.30 .
6 Fe 8b 11 Fe 8b 4.09 .
6 Fe 8b 12 Fe 8b 3.97 .
6 Fe 8b 13 N 8b 4.71 .
6 Fe 8b 14 N 8b 1.85 .
6 Fe 8b 15 N 8b 3.09 .
6 Fe 8b 16 N 8b 1.92 .
6 Fe 8b 17 N 8b 4.78 .
6 Fe 8b 18 N 8b 1.99 .
6 Fe 8b 19 N 8b 2.55 .
6 Fe 8b 20 N 8b 5.25 .
6 Fe 8b 21 N 4a 3.01 .
6 Fe 8b 22 N 4a 3.55 .
6 Fe 8b 23 N 4a 2.56 .
6 Fe 8b 24 N 4a 3.50 .
7 Fe 8b 8 Fe 8b 4.72 .
7 Fe 8b 9 Fe 8b 3.97 .
7 Fe 8b 10 Fe 8b 4.09 .
7 Fe 8b 11 Fe 8b 5.30 .
7 Fe 8b 12 Fe 8b 1.61 .
7 Fe 8b 13 N 8b 1.92 .
7 Fe 8b 14 N 8b 3.09 .
7 Fe 8b 15 N 8b 1.85 .
7 Fe 8b 16 N 8b 4.71 .
7 Fe 8b 17 N 8b 1.99 .
7 Fe 8b 18 N 8b 4.78 .
7 Fe 8b 19 N 8b 3.55 .
7 Fe 8b 20 N 8b 3.01 .
7 Fe 8b 21 N 4a 5.25 .
7 Fe 8b 22 N 4a 2.55 .
7 Fe 8b 23 N 4a 3.50 .
7 Fe 8b 24 N 4a 2.56 .
8 Fe 8b 9 Fe 8b 4.09 .
8 Fe 8b 10 Fe 8b 3.97 .
8 Fe 8b 11 Fe 8b 1.61 .
8 Fe 8b 12 Fe 8b 5.30 .
8 Fe 8b 13 N 8b 3.09 .
8 Fe 8b 14 N 8b 1.92 .
8 Fe 8b 15 N 8b 4.71 .
8 Fe 8b 16 N 8b 1.85 .
8 Fe 8b 17 N 8b 3.50 .
8 Fe 8b 18 N 8b 2.56 .
8 Fe 8b 19 N 8b 3.01 .
8 Fe 8b 20 N 8b 3.55 .
8 Fe 8b 21 N 4a 2.55 .
8 Fe 8b 22 N 4a 5.25 .
8 Fe 8b 23 N 4a 1.99 .
8 Fe 8b 24 N 4a 4.78 .
9 Fe 8b 10 Fe 8b 4.72 .
9 Fe 8b 11 Fe 8b 3.29 .
9 Fe 8b 12 Fe 8b 3.63 .
9 Fe 8b 13 N 8b 5.25 .
9 Fe 8b 14 N 8b 2.55 .
9 Fe 8b 15 N 8b 3.55 .
9 Fe 8b 16 N 8b 3.01 .
9 Fe 8b 17 N 8b 4.78 .
9 Fe 8b 18 N 8b 1.99 .
9 Fe 8b 19 N 8b 1.85 .
9 Fe 8b 20 N 8b 4.71 .
9 Fe 8b 21 N 4a 1.92 .
9 Fe 8b 22 N 4a 3.09 .
9 Fe 8b 23 N 4a 2.56 .
9 Fe 8b 24 N 4a 3.50 .
10 Fe 8b 11 Fe 8b 3.63 .
10 Fe 8b 12 Fe 8b 3.29 .
10 Fe 8b 13 N 8b 2.55 .
10 Fe 8b 14 N 8b 5.25 .
10 Fe 8b 15 N 8b 3.01 .
10 Fe 8b 16 N 8b 3.55 .
10 Fe 8b 17 N 8b 2.56 .
10 Fe 8b 18 N 8b 3.50 .
10 Fe 8b 19 N 8b 4.71 .
10 Fe 8b 20 N 8b 1.85 .
10 Fe 8b 21 N 4a 3.09 .
10 Fe 8b 22 N 4a 1.92 .
10 Fe 8b 23 N 4a 4.78 .
10 Fe 8b 24 N 4a 1.99 .
11 Fe 8b 12 Fe 8b 4.72 .
11 Fe 8b 13 N 8b 3.55 .
11 Fe 8b 14 N 8b 3.01 .
11 Fe 8b 15 N 8b 5.25 .
11 Fe 8b 16 N 8b 2.55 .
11 Fe 8b 17 N 8b 3.50 .
11 Fe 8b 18 N 8b 2.56 .
11 Fe 8b 19 N 8b 1.92 .
11 Fe 8b 20 N 8b 3.09 .
11 Fe 8b 21 N 4a 1.85 .
11 Fe 8b 22 N 4a 4.71 .
11 Fe 8b 23 N 4a 1.99 .
11 Fe 8b 24 N 4a 4.78 .
12 Fe 8b 13 N 8b 3.01 .
12 Fe 8b 14 N 8b 3.55 .
12 Fe 8b 15 N 8b 2.55 .
12 Fe 8b 16 N 8b 5.25 .
12 Fe 8b 17 N 8b 1.99 .
12 Fe 8b 18 N 8b 4.78 .
12 Fe 8b 19 N 8b 3.09 .
12 Fe 8b 20 N 8b 1.92 .
12 Fe 8b 21 N 4a 4.71 .
12 Fe 8b 22 N 4a 1.85 .
12 Fe 8b 23 N 4a 3.50 .
12 Fe 8b 24 N 4a 2.56 .
13 N 8b 14 N 8b 4.66 .
13 N 8b 15 N 8b 2.85 .
13 N 8b 16 N 8b 4.17 .
13 N 8b 17 N 8b 1.67 .
13 N 8b 18 N 8b 4.41 .
13 N 8b 19 N 8b 5.30 .
13 N 8b 20 N 8b 1.91 .
13 N 8b 21 N 4a 4.58 .
13 N 8b 22 N 4a 3.81 .
13 N 8b 23 N 4a 4.61 .
13 N 8b 24 N 4a 2.94 .
14 N 8b 15 N 8b 4.17 .
14 N 8b 16 N 8b 2.85 .
14 N 8b 17 N 8b 4.61 .
14 N 8b 18 N 8b 2.94 .
14 N 8b 19 N 8b 1.91 .
14 N 8b 20 N 8b 5.30 .
14 N 8b 21 N 4a 3.81 .
14 N 8b 22 N 4a 4.58 .
14 N 8b 23 N 4a 1.67 .
14 N 8b 24 N 4a 4.41 .
15 N 8b 16 N 8b 4.66 .
15 N 8b 17 N 8b 2.94 .
15 N 8b 18 N 8b 4.61 .
15 N 8b 19 N 8b 4.58 .
15 N 8b 20 N 8b 3.81 .
15 N 8b 21 N 4a 5.30 .
15 N 8b 22 N 4a 1.91 .
15 N 8b 23 N 4a 4.41 .
15 N 8b 24 N 4a 1.67 .
16 N 8b 17 N 8b 4.41 .
16 N 8b 18 N 8b 1.67 .
16 N 8b 19 N 8b 3.81 .
16 N 8b 20 N 8b 4.58 .
16 N 8b 21 N 4a 1.91 .
16 N 8b 22 N 4a 5.30 .
16 N 8b 23 N 4a 2.94 .
16 N 8b 24 N 4a 4.61 .
17 N 8b 18 N 8b 4.01 .
17 N 8b 19 N 8b 4.61 .
17 N 8b 20 N 8b 1.67 .
17 N 8b 21 N 4a 4.41 .
17 N 8b 22 N 4a 2.94 .
17 N 8b 23 N 4a 5.30 .
17 N 8b 24 N 4a 3.88 .
18 N 8b 19 N 8b 2.94 .
18 N 8b 20 N 8b 4.41 .
18 N 8b 21 N 4a 1.67 .
18 N 8b 22 N 4a 4.61 .
18 N 8b 23 N 4a 3.88 .
18 N 8b 24 N 4a 5.30 .
19 N 8b 20 N 8b 4.66 .
19 N 8b 21 N 4a 2.85 .
19 N 8b 22 N 4a 4.17 .
19 N 8b 23 N 4a 1.67 .
19 N 8b 24 N 4a 4.41 .
20 N 8b 21 N 4a 4.17 .
20 N 8b 22 N 4a 2.85 .
20 N 8b 23 N 4a 4.61 .
20 N 8b 24 N 4a 2.94 .
21 N 4a 22 N 4a 4.66 .
21 N 4a 23 N 4a 2.94 .
21 N 4a 24 N 4a 4.61 .
22 N 4a 23 N 4a 4.41 .
22 N 4a 24 N 4a 1.67 .
23 N 4a 24 N 4a 4.01 .
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-1246955
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