NovoMag Database

Material:

Cr₂As

ID:

MMD-3700

Explore database:

Compounds with the same formula: Cr₂As (2 entries found)

Compounds with the same elements: Cr-As (9 entries found)

Space group:

Crystal system	hexagonal
Space group number	189
Hermann-Mauguin	P-62m
Hall	P -6 -2
Point group	-6m2

Structure data:

Normalized formula	Cr₂As
The number of formula units per unit cell	3
The total number of atoms per unit cell	9
The number of inequivalent sites per unit cell	4
Structure search	MP

Lattice parameters:

a (Å)	6.4392
b (Å)	6.4392
c (Å)	3.6096
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	120.000
Volume (Å³)	129.615
Density (g/cm³)	6.876

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	90.6 meV/atom
Formation energy above hull	214.3 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Cr₂As	2 entries found
Compounds with the same elements: Cr-As	9 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	11.01 μ_B/cell
Averaged magnetic moment	1.22 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.99 T (= 787.8 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	Cr	3g	0.000000	0.602984	0.500000	2.39	.	.
2	Cr	3g	0.397016	0.397016	0.500000	2.39	.	.
3	Cr	3g	0.602984	0.000000	0.500000	2.39	.	.
4	Cr	3f	0.251066	0.000000	0.000000	0.99	.	.
5	Cr	3f	0.748934	0.748934	0.000000	0.99	.	.
6	Cr	3f	0.000000	0.251066	0.000000	0.99	.	.
7	As	2c	0.666667	0.333333	0.000000	-0.07	.	.
8	As	2c	0.333333	0.666667	0.000000	-0.07	.	.
9	As	1b	0.000000	0.000000	0.500000	-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	Cr	3g	2	Cr	3g	3.42	.
1	Cr	3g	3	Cr	3g	3.42	.
1	Cr	3g	4	Cr	3f	2.88	.
1	Cr	3g	5	Cr	3f	2.88	.
1	Cr	3g	6	Cr	3f	2.90	.
1	Cr	3g	7	As	2c	2.67	.
1	Cr	3g	8	As	2c	2.67	.
1	Cr	3g	9	As	1b	2.56	.
2	Cr	3g	3	Cr	3g	3.42	.
2	Cr	3g	4	Cr	3f	2.88	.
2	Cr	3g	5	Cr	3f	2.90	.
2	Cr	3g	6	Cr	3f	2.88	.
2	Cr	3g	7	As	2c	2.67	.
2	Cr	3g	8	As	2c	2.67	.
2	Cr	3g	9	As	1b	2.56	.
3	Cr	3g	4	Cr	3f	2.90	.
3	Cr	3g	5	Cr	3f	2.88	.
3	Cr	3g	6	Cr	3f	2.88	.
3	Cr	3g	7	As	2c	2.67	.
3	Cr	3g	8	As	2c	2.67	.
3	Cr	3g	9	As	1b	2.56	.
4	Cr	3f	5	Cr	3f	2.80	.
4	Cr	3f	6	Cr	3f	2.80	.
4	Cr	3f	7	As	2c	2.45	.
4	Cr	3f	8	As	2c	2.45	.
4	Cr	3f	9	As	1b	2.42	.
5	Cr	3f	6	Cr	3f	2.80	.
5	Cr	3f	7	As	2c	2.45	.
5	Cr	3f	8	As	2c	2.45	.
5	Cr	3f	9	As	1b	2.42	.
6	Cr	3f	7	As	2c	2.45	.
6	Cr	3f	8	As	2c	2.45	.
6	Cr	3f	9	As	1b	2.42	.
7	As	2c	8	As	2c	3.72	.
7	As	2c	9	As	1b	4.13	.
8	As	2c	9	As	1b	4.13	.

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:

Cr2As

ID:

MMD-3700

Explore database:

Compounds with the same formula: Cr2As (2 entries found)

Compounds with the same elements: Cr-As (9 entries found)

Space group:

Crystal system

hexagonal

Space group number

189

Hermann-Mauguin

P-62m

Hall

P -6 -2

Point group

-6m2

Structure data:

Normalized formula

Cr2As

The number of formula units per unit cell

3

The total number of atoms per unit cell

9

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

6.4392

b (Å)

6.4392

c (Å)

3.6096

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

129.615

Density (g/cm3)

6.876

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

90.6 meV/atom

Formation energy above hull

214.3 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Cr2As

2 entries found

Compounds with the same elements: Cr-As

9 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

11.01 μB/cell

Averaged magnetic moment

1.22 μB/atom

Magnetic polarization, Js = μ0Ms

0.99 T (= 787.8 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:

Methods:

DFT calculations

LMTO-GF calculations

References:

References

Cr₂As

Compounds with the same formula: Cr₂As (2 entries found)

Cr₂As

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Cr₂As

11.01 μ_B/cell

1.22 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.99 T (= 787.8 emu/cm³)

Curie temperature, T_C