NovoMag Database

Material:

MnMoAs₂

ID:

MMD-2885

Explore database:

Compounds with the same formula: MnMoAs₂ (1 entry found)

Compounds with the same elements: Mn-Mo-As (1 entry found)

Space group:

Crystal system	orthorhombic
Space group number	31
Hermann-Mauguin	Pmn2_1
Hall	P 2ac -2
Point group	mm2

Structure data:

Normalized formula	MnMoAs₂
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	4
Structure search	MP

Lattice parameters:

a (Å)	3.3966
b (Å)	5.8838
c (Å)	6.4124
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	128.149
Density (g/cm³)	7.793

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-232.4 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: MnMoAs₂	1 entry found
Compounds with the same elements: Mn-Mo-As	1 entry found
Binary compounds in Mn-Mo system	No entries found
Binary compounds in Mn-As system	10 entries found
Binary compounds in Mo-As system	No entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	5.82 μ_B/cell
Averaged magnetic moment	0.73 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	2a	0.500000	0.249364	0.690824	2.83	.	.
2	Mn	2a	0.000000	0.750636	0.190824	2.83	.	.
3	Mo	2a	0.500000	0.744403	0.806913	0.10	.	.
4	Mo	2a	0.000000	0.255597	0.306913	0.10	.	.
5	As	2a	0.500000	0.046558	0.075512	-0.06	.	.
6	As	2a	0.500000	0.559014	0.426750	-0.07	.	.
7	As	2a	0.000000	0.440986	0.926750	-0.07	.	.
8	As	2a	0.000000	0.953442	0.575512	-0.06	.	.

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	2a	2	Mn	2a	4.67	.
1	Mn	2a	3	Mo	2a	3.01	.
1	Mn	2a	4	Mo	2a	2.99	.
1	Mn	2a	5	As	2a	2.74	.
1	Mn	2a	6	As	2a	2.49	.
1	Mn	2a	7	As	2a	2.54	.
1	Mn	2a	8	As	2a	2.54	.
2	Mn	2a	3	Mo	2a	2.99	.
2	Mn	2a	4	Mo	2a	3.01	.
2	Mn	2a	5	As	2a	2.54	.
2	Mn	2a	6	As	2a	2.54	.
2	Mn	2a	7	As	2a	2.49	.
2	Mn	2a	8	As	2a	2.74	.
3	Mo	2a	4	Mo	2a	4.63	.
3	Mo	2a	5	As	2a	2.48	.
3	Mo	2a	6	As	2a	2.67	.
3	Mo	2a	7	As	2a	2.58	.
3	Mo	2a	8	As	2a	2.57	.
4	Mo	2a	5	As	2a	2.57	.
4	Mo	2a	6	As	2a	2.58	.
4	Mo	2a	7	As	2a	2.67	.
4	Mo	2a	8	As	2a	2.48	.
5	As	2a	6	As	2a	3.65	.
5	As	2a	7	As	2a	3.03	.
5	As	2a	8	As	2a	3.67	.
6	As	2a	7	As	2a	3.69	.
6	As	2a	8	As	2a	3.03	.
7	As	2a	8	As	2a	3.65	.

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:

MnMoAs2

ID:

MMD-2885

Explore database:

Compounds with the same formula: MnMoAs2 (1 entry found)

Compounds with the same elements: Mn-Mo-As (1 entry found)

Space group:

Crystal system

orthorhombic

Space group number

31

Hermann-Mauguin

Pmn2_1

Hall

P 2ac -2

Point group

mm2

Structure data:

Normalized formula

MnMoAs2

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

4

Structure search

MP

Lattice parameters:

a (Å)

3.3966

b (Å)

5.8838

c (Å)

6.4124

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

128.149

Density (g/cm3)

7.793

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-232.4 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: MnMoAs2

1 entry found

Compounds with the same elements: Mn-Mo-As

1 entry found

Binary compounds in Mn-Mo system

No entries found

Binary compounds in Mn-As system

10 entries found

Binary compounds in Mo-As system

No entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

5.82 μB/cell

Averaged magnetic moment

0.73 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:

MnMoAs₂

Compounds with the same formula: MnMoAs₂ (1 entry found)

MnMoAs₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: MnMoAs₂

5.82 μ_B/cell

0.73 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.53 T (= 421.8 emu/cm³)

Curie temperature, T_C