NovoMag Database

Material:

MnP

ID:

MMD-978

Explore database:

Compounds with the same formula: MnP (3 entries found)

Compounds with the same elements: Mn-P (11 entries found)

Space group:

Crystal system	orthorhombic
Space group number	62
Hermann-Mauguin	Pnma
Hall	-P 2ac 2n
Point group	mmm

Structure data:

Normalized formula	MnP
The number of formula units per unit cell	4
The total number of atoms per unit cell	8
The number of inequivalent sites per unit cell	2
Structure search	MP

Lattice parameters:

a (Å)	5.1910
b (Å)	3.1539
c (Å)	5.8495
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	95.769
Density (g/cm³)	5.958

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-607.3 meV/atom
Formation energy above hull	0 meV, (stable)

Phase diagram:

Related structures:

Compounds with the same formula: MnP	3 entries found
Compounds with the same elements: Mn-P	11 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	5.53 μ_B/cell
Averaged magnetic moment	0.69 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.67 T (= 533.2 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	-1.53 MJ/m³ (= -0.91 meV/cell)
Magnetic anisotropy constant, K^b-c	-0.95 MJ/m³ (= -0.57 meV/cell)
Magnetic anisotropy constant, K^b-a	0.58 MJ/m³ (= 0.35 meV/cell)
Magnetic easy axis	a
Magnetic hardness parameter, κ	2.06

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	4c	0.250000	0.504400	0.695933	1.41	.	.
2	Mn	4c	0.750000	0.495600	0.304067	1.41	.	.
3	Mn	4c	0.250000	0.004400	0.804067	1.41	.	.
4	Mn	4c	0.750000	0.995600	0.195933	1.41	.	.
5	P	4c	0.250000	0.686728	0.069329	-0.08	.	.
6	P	4c	0.750000	0.313272	0.930671	-0.08	.	.
7	P	4c	0.250000	0.186728	0.430671	-0.08	.	.
8	P	4c	0.750000	0.813272	0.569329	-0.08	.	.

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	4c	2	Mn	4c	3.46	.
1	Mn	4c	3	Mn	4c	1.70	.
1	Mn	4c	4	Mn	4c	4.21	.
1	Mn	4c	5	P	4c	2.26	.
1	Mn	4c	6	P	4c	3.00	.
1	Mn	4c	7	P	4c	1.85	.
1	Mn	4c	8	P	4c	2.87	.
2	Mn	4c	3	Mn	4c	4.21	.
2	Mn	4c	4	Mn	4c	1.70	.
2	Mn	4c	5	P	4c	3.00	.
2	Mn	4c	6	P	4c	2.26	.
2	Mn	4c	7	P	4c	2.87	.
2	Mn	4c	8	P	4c	1.85	.
3	Mn	4c	4	Mn	4c	3.46	.
3	Mn	4c	5	P	4c	1.85	.
3	Mn	4c	6	P	4c	2.87	.
3	Mn	4c	7	P	4c	2.26	.
3	Mn	4c	8	P	4c	3.00	.
4	Mn	4c	5	P	4c	2.87	.
4	Mn	4c	6	P	4c	1.85	.
4	Mn	4c	7	P	4c	3.00	.
4	Mn	4c	8	P	4c	2.26	.
5	P	4c	6	P	4c	2.96	.
5	P	4c	7	P	4c	2.64	.
5	P	4c	8	P	4c	3.93	.
6	P	4c	7	P	4c	3.93	.
6	P	4c	8	P	4c	2.64	.
7	P	4c	8	P	4c	2.96	.

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) = (20, 12, 10) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

MnP

ID:

MMD-978

Explore database:

Compounds with the same formula: MnP (3 entries found)

Compounds with the same elements: Mn-P (11 entries found)

Space group:

Crystal system

orthorhombic

Space group number

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

MnP

The number of formula units per unit cell

4

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

5.1910

b (Å)

3.1539

c (Å)

5.8495

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

95.769

Density (g/cm3)

5.958

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-607.3 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Related structures:

Compounds with the same formula: MnP

3 entries found

Compounds with the same elements: Mn-P

11 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

5.53 μB/cell

Averaged magnetic moment

0.69 μB/atom

Magnetic polarization, Js = μ0Ms

0.67 T (= 533.2 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

-1.53 MJ/m3 (= -0.91 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.95 MJ/m3 (= -0.57 meV/cell)

Magnetic anisotropy constant, Kb-a

0.58 MJ/m3 (= 0.35 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

2.06

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

Site-resolved magnetic moments:

Volume (Å³)

Density (g/cm³)

5.53 μ_B/cell

0.69 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.67 T (= 533.2 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

-1.53 MJ/m³ (= -0.91 meV/cell)

Magnetic anisotropy constant, K^b-c

-0.95 MJ/m³ (= -0.57 meV/cell)

Magnetic anisotropy constant, K^b-a

0.58 MJ/m³ (= 0.35 meV/cell)