NovoMag Database

Material:

MnVN₂

ID:

MMD-2973

Explore database:

Compounds with the same formula: MnVN₂ (2 entries found)

Compounds with the same elements: Mn-V-N (6 entries found)

Space group:

Crystal system	orthorhombic
Space group number	33
Hermann-Mauguin	Pna2_1
Hall	P 2c -2n
Point group	mm2

Structure data:

Normalized formula	MnVN₂
The number of formula units per unit cell	4
The total number of atoms per unit cell	16
The number of inequivalent sites per unit cell	4
Structure search	MP

Lattice parameters:

a (Å)	5.2638
b (Å)	6.0464
c (Å)	5.3588
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	170.557
Density (g/cm³)	5.214

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-515.9 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: MnVN₂	2 entries found
Compounds with the same elements: Mn-V-N	6 entries found
Binary compounds in Mn-V system	3 entries found
Binary compounds in Mn-N system	12 entries found
Binary compounds in V-N system	No entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	9.64 μ_B/cell
Averaged magnetic moment	0.60 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.66 T (= 525.2 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	Mn	4a	0.590839	0.002954	0.871569	2.03	.	.
2	Mn	4a	0.409161	0.502954	0.128431	2.03	.	.
3	Mn	4a	0.909161	0.502954	0.371569	2.03	.	.
4	Mn	4a	0.090839	0.002954	0.628431	2.03	.	.
5	V	4a	0.581920	0.005064	0.372919	0.04	.	.
6	V	4a	0.418080	0.505064	0.627081	0.04	.	.
7	V	4a	0.918080	0.505064	0.872919	0.04	.	.
8	V	4a	0.081920	0.005064	0.127081	0.04	.	.
9	N	4a	0.585440	0.359765	0.876426	-0.01	.	.
10	N	4a	0.414560	0.859765	0.123574	-0.01	.	.
11	N	4a	0.914560	0.859765	0.376426	-0.01	.	.
12	N	4a	0.085440	0.359765	0.623574	-0.01	.	.
13	N	4a	0.579061	0.354219	0.377810	-0.02	.	.
14	N	4a	0.420939	0.854219	0.622190	-0.02	.	.
15	N	4a	0.920939	0.854219	0.877810	-0.02	.	.
16	N	4a	0.079061	0.354219	0.122190	-0.02	.	.

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	Mn	4a	2	Mn	4a	3.46	.
1	Mn	4a	3	Mn	4a	4.37	.
1	Mn	4a	4	Mn	4a	2.94	.
1	Mn	4a	5	V	4a	2.67	.
1	Mn	4a	6	V	4a	3.41	.
1	Mn	4a	7	V	4a	3.47	.
1	Mn	4a	8	V	4a	2.93	.
1	Mn	4a	9	N	4a	2.16	.
1	Mn	4a	10	N	4a	1.85	.
1	Mn	4a	11	N	4a	3.27	.
1	Mn	4a	12	N	4a	3.63	.
1	Mn	4a	13	N	4a	3.39	.
1	Mn	4a	14	N	4a	1.84	.
1	Mn	4a	15	N	4a	1.96	.
1	Mn	4a	16	N	4a	3.59	.
2	Mn	4a	3	Mn	4a	2.94	.
2	Mn	4a	4	Mn	4a	4.37	.
2	Mn	4a	5	V	4a	3.41	.
2	Mn	4a	6	V	4a	2.67	.
2	Mn	4a	7	V	4a	2.93	.
2	Mn	4a	8	V	4a	3.47	.
2	Mn	4a	9	N	4a	1.85	.
2	Mn	4a	10	N	4a	2.16	.
2	Mn	4a	11	N	4a	3.63	.
2	Mn	4a	12	N	4a	3.27	.
2	Mn	4a	13	N	4a	1.84	.
2	Mn	4a	14	N	4a	3.39	.
2	Mn	4a	15	N	4a	3.59	.
2	Mn	4a	16	N	4a	1.96	.
3	Mn	4a	4	Mn	4a	3.46	.
3	Mn	4a	5	V	4a	3.47	.
3	Mn	4a	6	V	4a	2.93	.
3	Mn	4a	7	V	4a	2.67	.
3	Mn	4a	8	V	4a	3.41	.
3	Mn	4a	9	N	4a	3.27	.
3	Mn	4a	10	N	4a	3.63	.
3	Mn	4a	11	N	4a	2.16	.
3	Mn	4a	12	N	4a	1.85	.
3	Mn	4a	13	N	4a	1.96	.
3	Mn	4a	14	N	4a	3.59	.
3	Mn	4a	15	N	4a	3.39	.
3	Mn	4a	16	N	4a	1.84	.
4	Mn	4a	5	V	4a	2.93	.
4	Mn	4a	6	V	4a	3.47	.
4	Mn	4a	7	V	4a	3.41	.
4	Mn	4a	8	V	4a	2.67	.
4	Mn	4a	9	N	4a	3.63	.
4	Mn	4a	10	N	4a	3.27	.
4	Mn	4a	11	N	4a	1.85	.
4	Mn	4a	12	N	4a	2.16	.
4	Mn	4a	13	N	4a	3.59	.
4	Mn	4a	14	N	4a	1.96	.
4	Mn	4a	15	N	4a	1.84	.
4	Mn	4a	16	N	4a	3.39	.
5	V	4a	6	V	4a	3.43	.
5	V	4a	7	V	4a	4.41	.
5	V	4a	8	V	4a	2.94	.
5	V	4a	9	N	4a	3.42	.
5	V	4a	10	N	4a	1.83	.
5	V	4a	11	N	4a	1.96	.
5	V	4a	12	N	4a	3.64	.
5	V	4a	13	N	4a	2.11	.
5	V	4a	14	N	4a	1.83	.
5	V	4a	15	N	4a	3.33	.
5	V	4a	16	N	4a	3.62	.
6	V	4a	7	V	4a	2.94	.
6	V	4a	8	V	4a	4.41	.
6	V	4a	9	N	4a	1.83	.
6	V	4a	10	N	4a	3.42	.
6	V	4a	11	N	4a	3.64	.
6	V	4a	12	N	4a	1.96	.
6	V	4a	13	N	4a	1.83	.
6	V	4a	14	N	4a	2.11	.
6	V	4a	15	N	4a	3.62	.
6	V	4a	16	N	4a	3.33	.
7	V	4a	8	V	4a	3.43	.
7	V	4a	9	N	4a	1.96	.
7	V	4a	10	N	4a	3.64	.
7	V	4a	11	N	4a	3.42	.
7	V	4a	12	N	4a	1.83	.
7	V	4a	13	N	4a	3.33	.
7	V	4a	14	N	4a	3.62	.
7	V	4a	15	N	4a	2.11	.
7	V	4a	16	N	4a	1.83	.
8	V	4a	9	N	4a	3.64	.
8	V	4a	10	N	4a	1.96	.
8	V	4a	11	N	4a	1.83	.
8	V	4a	12	N	4a	3.42	.
8	V	4a	13	N	4a	3.62	.
8	V	4a	14	N	4a	3.33	.
8	V	4a	15	N	4a	1.83	.
8	V	4a	16	N	4a	2.11	.
9	N	4a	10	N	4a	3.42	.
9	N	4a	11	N	4a	4.40	.
9	N	4a	12	N	4a	2.96	.
9	N	4a	13	N	4a	2.67	.
9	N	4a	14	N	4a	3.40	.
9	N	4a	15	N	4a	3.47	.
9	N	4a	16	N	4a	2.91	.
10	N	4a	11	N	4a	2.96	.
10	N	4a	12	N	4a	4.40	.
10	N	4a	13	N	4a	3.40	.
10	N	4a	14	N	4a	2.67	.
10	N	4a	15	N	4a	2.91	.
10	N	4a	16	N	4a	3.47	.
11	N	4a	12	N	4a	3.42	.
11	N	4a	13	N	4a	3.47	.
11	N	4a	14	N	4a	2.91	.
11	N	4a	15	N	4a	2.67	.
11	N	4a	16	N	4a	3.40	.
12	N	4a	13	N	4a	2.91	.
12	N	4a	14	N	4a	3.47	.
12	N	4a	15	N	4a	3.40	.
12	N	4a	16	N	4a	2.67	.
13	N	4a	14	N	4a	3.40	.
13	N	4a	15	N	4a	4.42	.
13	N	4a	16	N	4a	2.97	.
14	N	4a	15	N	4a	2.97	.
14	N	4a	16	N	4a	4.42	.
15	N	4a	16	N	4a	3.40	.

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:

MnVN2

ID:

MMD-2973

Explore database:

Compounds with the same formula: MnVN2 (2 entries found)

Compounds with the same elements: Mn-V-N (6 entries found)

Space group:

Crystal system

orthorhombic

Space group number

33

Hermann-Mauguin

Pna2_1

Hall

P 2c -2n

Point group

mm2

Structure data:

Normalized formula

MnVN2

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

5.2638

b (Å)

6.0464

c (Å)

5.3588

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

170.557

Density (g/cm3)

5.214

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-515.9 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: MnVN2

2 entries found

Compounds with the same elements: Mn-V-N

6 entries found

Binary compounds in Mn-V system

3 entries found

Binary compounds in Mn-N system

12 entries found

Binary compounds in V-N system

No entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

9.64 μB/cell

Averaged magnetic moment

0.60 μB/atom

Magnetic polarization, Js = μ0Ms

0.66 T (= 525.2 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:

MnVN₂

Compounds with the same formula: MnVN₂ (2 entries found)

MnVN₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: MnVN₂

9.64 μ_B/cell

0.60 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.66 T (= 525.2 emu/cm³)

Curie temperature, T_C