NovoMag Database

Material:

VFeN₂

ID:

MMD-2306

Explore database:

Compounds with the same formula: VFeN₂ (1 entry found)

Compounds with the same elements: V-Fe-N (4 entries found)

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	VFeN₂
The number of formula units per unit cell	2
The total number of atoms per unit cell	8
The number of inequivalent sites per unit cell	3
Structure search	MP

Lattice parameters:

a (Å)	2.8294
b (Å)	2.8294
c (Å)	9.9776
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	120.000
Volume (Å³)	69.176
Density (g/cm³)	6.472

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-363.5 meV/atom
Formation energy above hull

Phase diagram:

The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: VFeN₂	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	5.63 μ_B/cell
Averaged magnetic moment	0.70 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.95 T (= 756.0 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	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 (μ_B)	E^soc₁₀₀ (meV)	E^soc₀₀₁ (meV)
1	V	2c	0.333333	0.666667	0.250000	0.31	.	.
2	V	2c	0.666667	0.333333	0.750000	0.31	.	.
3	Fe	2a	0.000000	0.000000	0.000000	2.19	.	.
4	Fe	2a	0.000000	0.000000	0.500000	2.19	.	.
5	N	4f	0.666667	0.333333	0.126286	0.05	.	.
6	N	4f	0.333333	0.666667	0.873714	0.05	.	.
7	N	4f	0.333333	0.666667	0.626286	0.05	.	.
8	N	4f	0.666667	0.333333	0.373714	0.05	.	.

w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
E^soc_{100 (001)}: Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual E^soc values are temporarily not available while we perform maintenance.)

Terms and conditions

Site-resolved magnetic moments:

Pair-wise magnetic data:

site i			site j			distance (Å)	J_ij (meV)
1	V	2c	2	V	2c	5.25	.
1	V	2c	3	Fe	2a	2.98	.
1	V	2c	4	Fe	2a	2.98	.
1	V	2c	5	N	4f	2.05	.
1	V	2c	6	N	4f	3.75	.
1	V	2c	7	N	4f	3.75	.
1	V	2c	8	N	4f	2.05	.
2	V	2c	3	Fe	2a	2.98	.
2	V	2c	4	Fe	2a	2.98	.
2	V	2c	5	N	4f	3.75	.
2	V	2c	6	N	4f	2.05	.
2	V	2c	7	N	4f	2.05	.
2	V	2c	8	N	4f	3.75	.
3	Fe	2a	4	Fe	2a	4.99	.
3	Fe	2a	5	N	4f	2.06	.
3	Fe	2a	6	N	4f	2.06	.
3	Fe	2a	7	N	4f	4.07	.
3	Fe	2a	8	N	4f	4.07	.
4	Fe	2a	5	N	4f	4.07	.
4	Fe	2a	6	N	4f	4.07	.
4	Fe	2a	7	N	4f	2.06	.
4	Fe	2a	8	N	4f	2.06	.
5	N	4f	6	N	4f	3.00	.
5	N	4f	7	N	4f	5.25	.
5	N	4f	8	N	4f	2.47	.
6	N	4f	7	N	4f	2.47	.
6	N	4f	8	N	4f	5.25	.
7	N	4f	8	N	4f	3.00	.

J_ij: magnetic exchange parameter between site i and j (Individual J_ij values are temporarily not available while we perform maintenance.)

Terms and conditions

Pair-resolved magnetic exchange parameters:

Individual exchange 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)

Material:

VFeN2

ID:

MMD-2306

Explore database:

Compounds with the same formula: VFeN2 (1 entry found)

Compounds with the same elements: V-Fe-N (4 entries found)

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

VFeN2

The number of formula units per unit cell

2

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

2.8294

b (Å)

2.8294

c (Å)

9.9776

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

69.176

Density (g/cm3)

6.472

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-363.5 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: VFeN2

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:

Magnetic ordering

Ferromagnetic

Total magnetic moment

5.63 μB/cell

Averaged magnetic moment

0.70 μB/atom

Magnetic polarization, Js = μ0Ms

0.95 T (= 756.0 emu/cm3)

Curie temperature, TC

Magnetic easy axis

Magnetic hardness parameter, κ

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

Site-resolved magnetic moments:

Pair-wise magnetic data:

Pair-resolved magnetic exchange parameters:

Individual exchange parameters:

VFeN₂

Compounds with the same formula: VFeN₂ (1 entry found)

VFeN₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: VFeN₂

5.63 μ_B/cell

0.70 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.95 T (= 756.0 emu/cm³)

Curie temperature, T_C