NovoMag Database

Material:

MnAs

ID:

MMD-973

Explore database:

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

Compounds with the same elements: Mn-As (10 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	MnAs
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)	5.5480
b (Å)	3.4438
c (Å)	6.0304
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	115.221
Density (g/cm³)	7.486

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-241.8 meV/atom
Formation energy above hull	0 meV, (stable)

Phase diagram:

Related structures:

Compounds with the same formula: MnAs	3 entries found
Compounds with the same elements: Mn-As	10 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	7.31 μ_B/cell
Averaged magnetic moment	0.91 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.74 T (= 588.9 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	-0.24 MJ/m³ (= -0.17 meV/cell)
Magnetic anisotropy constant, K^b-c	0.25 MJ/m³ (= 0.18 meV/cell)
Magnetic anisotropy constant, K^b-a	0.49 MJ/m³ (= 0.35 meV/cell)
Magnetic easy axis	a
Magnetic hardness parameter, κ	0.74

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	0.750000	0.504021	0.690649	1.90	.	.
2	Mn	4c	0.250000	0.495979	0.309351	1.90	.	.
3	Mn	4c	0.250000	0.995979	0.190649	1.90	.	.
4	Mn	4c	0.750000	0.004021	0.809351	1.90	.	.
5	As	4c	0.250000	0.303696	0.918440	-0.10	.	.
6	As	4c	0.750000	0.196304	0.418440	-0.10	.	.
7	As	4c	0.250000	0.803696	0.581560	-0.10	.	.
8	As	4c	0.750000	0.696304	0.081560	-0.10	.	.

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	3.60	.
1	Mn	4c	3	Mn	4c	4.43	.
1	Mn	4c	4	Mn	4c	1.86	.
1	Mn	4c	5	As	4c	3.17	.
1	Mn	4c	6	As	4c	1.95	.
1	Mn	4c	7	As	4c	3.03	.
1	Mn	4c	8	As	4c	2.45	.
2	Mn	4c	3	Mn	4c	1.86	.
2	Mn	4c	4	Mn	4c	4.43	.
2	Mn	4c	5	As	4c	2.45	.
2	Mn	4c	6	As	4c	3.03	.
2	Mn	4c	7	As	4c	1.95	.
2	Mn	4c	8	As	4c	3.17	.
3	Mn	4c	4	Mn	4c	3.60	.
3	Mn	4c	5	As	4c	1.95	.
3	Mn	4c	6	As	4c	3.17	.
3	Mn	4c	7	As	4c	2.45	.
3	Mn	4c	8	As	4c	3.03	.
4	Mn	4c	5	As	4c	3.03	.
4	Mn	4c	6	As	4c	2.45	.
4	Mn	4c	7	As	4c	3.17	.
4	Mn	4c	8	As	4c	1.95	.
5	As	4c	6	As	4c	4.11	.
5	As	4c	7	As	4c	2.66	.
5	As	4c	8	As	4c	3.24	.
6	As	4c	7	As	4c	3.24	.
6	As	4c	8	As	4c	2.66	.
7	As	4c	8	As	4c	4.11	.

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) = (18, 12, 10) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

MnAs

ID:

MMD-973

Explore database:

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

Compounds with the same elements: Mn-As (10 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

MnAs

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)

5.5480

b (Å)

3.4438

c (Å)

6.0304

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

115.221

Density (g/cm3)

7.486

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-241.8 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Related structures:

Compounds with the same formula: MnAs

3 entries found

Compounds with the same elements: Mn-As

10 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

7.31 μB/cell

Averaged magnetic moment

0.91 μB/atom

Magnetic polarization, Js = μ0Ms

0.74 T (= 588.9 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

-0.24 MJ/m3 (= -0.17 meV/cell)

Magnetic anisotropy constant, Kb-c

0.25 MJ/m3 (= 0.18 meV/cell)

Magnetic anisotropy constant, Kb-a

0.49 MJ/m3 (= 0.35 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.74

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

Site-resolved magnetic moments:

Volume (Å³)

Density (g/cm³)

7.31 μ_B/cell

0.91 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.74 T (= 588.9 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

-0.24 MJ/m³ (= -0.17 meV/cell)

Magnetic anisotropy constant, K^b-c

0.25 MJ/m³ (= 0.18 meV/cell)

Magnetic anisotropy constant, K^b-a

0.49 MJ/m³ (= 0.35 meV/cell)