NovoMag Database

Material:

Mn₃CrAs₄

ID:

MMD-2904

Explore database:

Compounds with the same formula: Mn₃CrAs₄ (1 entry found)

Compounds with the same elements: Mn-Cr-As (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	Mn₃CrAs₄
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)	5.5486
b (Å)	3.4259
c (Å)	6.0630
α (deg.)	90.000
β (deg.)	90.254
γ (deg.)	90.000
Volume (Å³)	115.252
Density (g/cm³)	7.442

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-225.8 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: Mn₃CrAs₄	1 entry found
Compounds with the same elements: Mn-Cr-As	2 entries found
Binary compounds in Mn-Cr system	1 entry found
Binary compounds in Mn-As system	10 entries found
Binary compounds in Cr-As system	9 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	7.15 μ_B/cell
Averaged magnetic moment	0.89 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.72 T (= 573.0 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	0.003177	0.500000	0.806983	1.92	.	.
2	Mn	1a	0.497045	0.000000	0.306285	1.93	.	.
3	Mn	1a	0.996064	0.000000	0.193926	1.87	.	.
4	Cr	1b	0.503119	0.500000	0.694773	1.58	.	.
5	As	1b	0.698626	0.500000	0.081087	-0.10	.	.
6	As	1b	0.199481	0.500000	0.418677	-0.10	.	.
7	As	1a	0.299739	0.000000	0.919516	-0.10	.	.
8	As	1a	0.802749	0.000000	0.578753	-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	1b	2	Mn	1a	4.42	.
1	Mn	1b	3	Mn	1a	2.91	.
1	Mn	1b	4	Cr	1b	2.85	.
1	Mn	1b	5	As	1b	2.38	.
1	Mn	1b	6	As	1b	2.60	.
1	Mn	1b	7	As	1a	2.47	.
1	Mn	1b	8	As	1a	2.46	.
2	Mn	1a	3	Mn	1a	2.85	.
2	Mn	1a	4	Cr	1b	2.91	.
2	Mn	1a	5	As	1b	2.46	.
2	Mn	1a	6	As	1b	2.48	.
2	Mn	1a	7	As	1a	2.58	.
2	Mn	1a	8	As	1a	2.36	.
3	Mn	1a	4	Cr	1b	4.42	.
3	Mn	1a	5	As	1b	2.47	.
3	Mn	1a	6	As	1b	2.46	.
3	Mn	1a	7	As	1a	2.37	.
3	Mn	1a	8	As	1a	2.57	.
4	Cr	1b	5	As	1b	2.58	.
4	Cr	1b	6	As	1b	2.37	.
4	Cr	1b	7	As	1a	2.47	.
4	Cr	1b	8	As	1a	2.49	.
5	As	1b	6	As	1b	3.44	.
5	As	1b	7	As	1a	2.96	.
5	As	1b	8	As	1a	3.52	.
6	As	1b	7	As	1a	3.52	.
6	As	1b	8	As	1a	2.96	.
7	As	1a	8	As	1a	3.44	.

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:

Mn3CrAs4

ID:

MMD-2904

Explore database:

Compounds with the same formula: Mn3CrAs4 (1 entry found)

Compounds with the same elements: Mn-Cr-As (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

Mn3CrAs4

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)

5.5486

b (Å)

3.4259

c (Å)

6.0630

α (deg.)

90.000

β (deg.)

90.254

γ (deg.)

90.000

Volume (Å3)

115.252

Density (g/cm3)

7.442

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-225.8 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: Mn3CrAs4

1 entry found

Compounds with the same elements: Mn-Cr-As

2 entries found

Binary compounds in Mn-Cr system

1 entry found

Binary compounds in Mn-As system

10 entries found

Binary compounds in Cr-As system

9 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

7.15 μB/cell

Averaged magnetic moment

0.89 μB/atom

Magnetic polarization, Js = μ0Ms

0.72 T (= 573.0 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:

Mn₃CrAs₄

Compounds with the same formula: Mn₃CrAs₄ (1 entry found)

Mn₃CrAs₄

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Mn₃CrAs₄

7.15 μ_B/cell

0.89 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.72 T (= 573.0 emu/cm³)

Curie temperature, T_C