NovoMag Database

Material:

Mn₃VP₄

ID:

MMD-2898

Explore database:

Compounds with the same formula: Mn₃VP₄ (1 entry found)

Compounds with the same elements: Mn-V-P (2 entries found)

Space group:

Crystal system	monoclinic
Space group number	6
Hermann-Mauguin	Pm
Hall	P -2y
Point group	m

Structure data:

Normalized formula	Mn₃VP₄
The number of formula units per unit cell	1
The total number of atoms per unit cell	8
The number of inequivalent sites per unit cell	8
Structure search	MP

Lattice parameters:

a (Å)	5.3087
b (Å)	3.1415
c (Å)	5.9471
α (deg.)	90.000
β (deg.)	90.214
γ (deg.)	90.000
Volume (Å³)	99.179
Density (g/cm³)	5.687

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-622.0 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: Mn₃VP₄	1 entry found
Compounds with the same elements: Mn-V-P	2 entries found
Binary compounds in Mn-V system	3 entries found
Binary compounds in Mn-P system	11 entries found
Binary compounds in V-P system	No entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	4.52 μ_B/cell
Averaged magnetic moment	0.56 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.53 T (= 421.8 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	1b	0.003946	0.500000	0.805580	1.55	.	.
2	Mn	1a	0.494455	0.000000	0.305828	1.40	.	.
3	Mn	1a	0.994803	0.000000	0.196629	1.40	.	.
4	V	1b	0.507398	0.500000	0.693054	0.19	.	.
5	P	1b	0.690064	0.500000	0.071491	-0.06	.	.
6	P	1b	0.186303	0.500000	0.427206	-0.06	.	.
7	P	1a	0.305578	0.000000	0.936719	-0.05	.	.
8	P	1a	0.817454	0.000000	0.563493	-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	Mn	1b	2	Mn	1a	4.25	.
1	Mn	1b	3	Mn	1a	2.81	.
1	Mn	1b	4	V	1b	2.72	.
1	Mn	1b	5	P	1b	2.30	.
1	Mn	1b	6	P	1b	2.45	.
1	Mn	1b	7	P	1a	2.37	.
1	Mn	1b	8	P	1a	2.35	.
2	Mn	1a	3	Mn	1a	2.73	.
2	Mn	1a	4	V	1b	2.79	.
2	Mn	1a	5	P	1b	2.34	.
2	Mn	1a	6	P	1b	2.38	.
2	Mn	1a	7	P	1a	2.41	.
2	Mn	1a	8	P	1a	2.30	.
3	Mn	1a	4	V	1b	4.24	.
3	Mn	1a	5	P	1b	2.37	.
3	Mn	1a	6	P	1b	2.32	.
3	Mn	1a	7	P	1a	2.26	.
3	Mn	1a	8	P	1a	2.38	.
4	V	1b	5	P	1b	2.45	.
4	V	1b	6	P	1b	2.32	.
4	V	1b	7	P	1a	2.39	.
4	V	1b	8	P	1a	2.40	.
5	P	1b	6	P	1b	3.37	.
5	P	1b	7	P	1a	2.70	.
5	P	1b	8	P	1a	3.39	.
6	P	1b	7	P	1a	3.38	.
6	P	1b	8	P	1a	2.64	.
7	P	1a	8	P	1a	3.41	.

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:

Mn3VP4

ID:

MMD-2898

Explore database:

Compounds with the same formula: Mn3VP4 (1 entry found)

Compounds with the same elements: Mn-V-P (2 entries found)

Space group:

Crystal system

monoclinic

Space group number

6

Hermann-Mauguin

Pm

Hall

P -2y

Point group

m

Structure data:

Normalized formula

Mn3VP4

The number of formula units per unit cell

1

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

8

Structure search

MP

Lattice parameters:

a (Å)

5.3087

b (Å)

3.1415

c (Å)

5.9471

α (deg.)

90.000

β (deg.)

90.214

γ (deg.)

90.000

Volume (Å3)

99.179

Density (g/cm3)

5.687

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-622.0 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: Mn3VP4

1 entry found

Compounds with the same elements: Mn-V-P

2 entries found

Binary compounds in Mn-V system

3 entries found

Binary compounds in Mn-P system

11 entries found

Binary compounds in V-P system

No entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

4.52 μB/cell

Averaged magnetic moment

0.56 μB/atom

Magnetic polarization, Js = μ0Ms

0.53 T (= 421.8 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:

Mn₃VP₄

Compounds with the same formula: Mn₃VP₄ (1 entry found)

Mn₃VP₄

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Mn₃VP₄

4.52 μ_B/cell

0.56 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.53 T (= 421.8 emu/cm³)

Curie temperature, T_C