NovoMag Database

Material:

Cr₂Se₃

ID:

MMD-3678

Explore database:

Compounds with the same formula: Cr₂Se₃ (4 entries found)

Compounds with the same elements: Cr-Se (13 entries found)

Space group:

Crystal system	triclinic
Space group number	2
Hermann-Mauguin	P-1
Hall	-P 1
Point group	-1

Structure data:

Normalized formula	Cr₂Se₃
The number of formula units per unit cell	4
The total number of atoms per unit cell	20
The number of inequivalent sites per unit cell	10
Structure search	MP

Lattice parameters:

a (Å)	6.9123
b (Å)	7.3253
c (Å)	8.6502
α (deg.)	90.535
β (deg.)	104.107
γ (deg.)	104.928
Volume (Å³)	409.235
Density (g/cm³)	5.533

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-529.4 meV/atom
Formation energy above hull	6.3 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Cr₂Se₃	4 entries found
Compounds with the same elements: Cr-Se	13 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	24.00 μ_B/cell
Averaged magnetic moment	1.20 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.68 T (= 541.1 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	2i	0.492185	0.240438	0.016792	2.82	.	.
2	Cr	2i	0.814159	0.565451	0.338645	2.80	.	.
3	Cr	2i	0.175635	0.906450	0.673743	2.80	.	.
4	Cr	2i	0.507815	0.759562	0.983208	2.82	.	.
5	Cr	2i	0.824365	0.093550	0.326257	2.80	.	.
6	Cr	2i	0.185841	0.434549	0.661355	2.80	.	.
7	Cr	2i	0.828169	0.326714	0.824090	2.95	.	.
8	Cr	2i	0.171831	0.673286	0.175910	2.95	.	.
9	Se	2i	0.773775	0.072223	0.025662	-0.12	.	.
10	Se	2i	0.106412	0.404363	0.361722	-0.12	.	.
11	Se	2i	0.448226	0.740283	0.690256	-0.13	.	.
12	Se	2i	0.226225	0.927777	0.974338	-0.12	.	.
13	Se	2i	0.551774	0.259717	0.309744	-0.13	.	.
14	Se	2i	0.893588	0.595637	0.638278	-0.12	.	.
15	Se	2i	0.560830	0.768541	0.293771	-0.11	.	.
16	Se	2i	0.907011	0.107443	0.632139	-0.10	.	.
17	Se	2i	0.223881	0.435257	0.972517	-0.10	.	.
18	Se	2i	0.439170	0.231459	0.706229	-0.11	.	.
19	Se	2i	0.776119	0.564743	0.027483	-0.10	.	.
20	Se	2i	0.092989	0.892557	0.367861	-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	Cr	2i	2	Cr	2i	3.54	.
1	Cr	2i	3	Cr	2i	3.68	.
1	Cr	2i	4	Cr	2i	3.56	.
1	Cr	2i	5	Cr	2i	3.45	.
1	Cr	2i	6	Cr	2i	3.80	.
1	Cr	2i	7	Cr	2i	3.12	.
1	Cr	2i	8	Cr	2i	4.57	.
1	Cr	2i	9	Se	2i	2.55	.
1	Cr	2i	10	Se	2i	4.42	.
1	Cr	2i	11	Se	2i	4.51	.
1	Cr	2i	12	Se	2i	2.50	.
1	Cr	2i	13	Se	2i	2.46	.
1	Cr	2i	14	Se	2i	5.10	.
1	Cr	2i	15	Se	2i	4.28	.
1	Cr	2i	16	Se	2i	4.44	.
1	Cr	2i	17	Se	2i	2.58	.
1	Cr	2i	18	Se	2i	2.62	.
1	Cr	2i	19	Se	2i	2.65	.
1	Cr	2i	20	Se	2i	4.89	.
2	Cr	2i	3	Cr	2i	3.74	.
2	Cr	2i	4	Cr	2i	3.80	.
2	Cr	2i	5	Cr	2i	3.48	.
2	Cr	2i	6	Cr	2i	3.62	.
2	Cr	2i	7	Cr	2i	4.55	.
2	Cr	2i	8	Cr	2i	3.07	.
2	Cr	2i	9	Se	2i	4.40	.
2	Cr	2i	10	Se	2i	2.56	.
2	Cr	2i	11	Se	2i	4.54	.
2	Cr	2i	12	Se	2i	5.07	.
2	Cr	2i	13	Se	2i	2.46	.
2	Cr	2i	14	Se	2i	2.51	.
2	Cr	2i	15	Se	2i	2.54	.
2	Cr	2i	16	Se	2i	4.31	.
2	Cr	2i	17	Se	2i	4.38	.
2	Cr	2i	18	Se	2i	4.87	.
2	Cr	2i	19	Se	2i	2.64	.
2	Cr	2i	20	Se	2i	2.63	.
3	Cr	2i	4	Cr	2i	3.45	.
3	Cr	2i	5	Cr	2i	3.88	.
3	Cr	2i	6	Cr	2i	3.48	.
3	Cr	2i	7	Cr	2i	4.63	.
3	Cr	2i	8	Cr	2i	4.61	.
3	Cr	2i	9	Se	2i	4.36	.
3	Cr	2i	10	Se	2i	4.40	.
3	Cr	2i	11	Se	2i	2.47	.
3	Cr	2i	12	Se	2i	2.54	.
3	Cr	2i	13	Se	2i	4.90	.
3	Cr	2i	14	Se	2i	2.55	.
3	Cr	2i	15	Se	2i	4.56	.
3	Cr	2i	16	Se	2i	2.61	.
3	Cr	2i	17	Se	2i	4.36	.
3	Cr	2i	18	Se	2i	2.56	.
3	Cr	2i	19	Se	2i	4.89	.
3	Cr	2i	20	Se	2i	2.56	.
4	Cr	2i	5	Cr	2i	3.68	.
4	Cr	2i	6	Cr	2i	3.54	.
4	Cr	2i	7	Cr	2i	4.57	.
4	Cr	2i	8	Cr	2i	3.12	.
4	Cr	2i	9	Se	2i	2.50	.
4	Cr	2i	10	Se	2i	5.10	.
4	Cr	2i	11	Se	2i	2.46	.
4	Cr	2i	12	Se	2i	2.55	.
4	Cr	2i	13	Se	2i	4.51	.
4	Cr	2i	14	Se	2i	4.42	.
4	Cr	2i	15	Se	2i	2.62	.
4	Cr	2i	16	Se	2i	4.89	.
4	Cr	2i	17	Se	2i	2.65	.
4	Cr	2i	18	Se	2i	4.28	.
4	Cr	2i	19	Se	2i	2.58	.
4	Cr	2i	20	Se	2i	4.44	.
5	Cr	2i	6	Cr	2i	3.74	.
5	Cr	2i	7	Cr	2i	4.61	.
5	Cr	2i	8	Cr	2i	4.63	.
5	Cr	2i	9	Se	2i	2.54	.
5	Cr	2i	10	Se	2i	2.55	.
5	Cr	2i	11	Se	2i	4.90	.
5	Cr	2i	12	Se	2i	4.36	.
5	Cr	2i	13	Se	2i	2.47	.
5	Cr	2i	14	Se	2i	4.40	.
5	Cr	2i	15	Se	2i	2.56	.
5	Cr	2i	16	Se	2i	2.56	.
5	Cr	2i	17	Se	2i	4.89	.
5	Cr	2i	18	Se	2i	4.56	.
5	Cr	2i	19	Se	2i	4.36	.
5	Cr	2i	20	Se	2i	2.61	.
6	Cr	2i	7	Cr	2i	3.07	.
6	Cr	2i	8	Cr	2i	4.55	.
6	Cr	2i	9	Se	2i	5.07	.
6	Cr	2i	10	Se	2i	2.51	.
6	Cr	2i	11	Se	2i	2.46	.
6	Cr	2i	12	Se	2i	4.40	.
6	Cr	2i	13	Se	2i	4.54	.
6	Cr	2i	14	Se	2i	2.56	.
6	Cr	2i	15	Se	2i	4.87	.
6	Cr	2i	16	Se	2i	2.63	.
6	Cr	2i	17	Se	2i	2.64	.
6	Cr	2i	18	Se	2i	2.54	.
6	Cr	2i	19	Se	2i	4.38	.
6	Cr	2i	20	Se	2i	4.31	.
7	Cr	2i	8	Cr	2i	3.82	.
7	Cr	2i	9	Se	2i	2.58	.
7	Cr	2i	10	Se	2i	4.55	.
7	Cr	2i	11	Se	2i	4.39	.
7	Cr	2i	12	Se	2i	4.50	.
7	Cr	2i	13	Se	2i	4.36	.
7	Cr	2i	14	Se	2i	2.57	.
7	Cr	2i	15	Se	2i	5.73	.
7	Cr	2i	16	Se	2i	2.54	.
7	Cr	2i	17	Se	2i	2.63	.
7	Cr	2i	18	Se	2i	2.54	.
7	Cr	2i	19	Se	2i	2.62	.
7	Cr	2i	20	Se	2i	5.76	.
8	Cr	2i	9	Se	2i	4.50	.
8	Cr	2i	10	Se	2i	2.57	.
8	Cr	2i	11	Se	2i	4.36	.
8	Cr	2i	12	Se	2i	2.58	.
8	Cr	2i	13	Se	2i	4.39	.
8	Cr	2i	14	Se	2i	4.55	.
8	Cr	2i	15	Se	2i	2.54	.
8	Cr	2i	16	Se	2i	5.76	.
8	Cr	2i	17	Se	2i	2.62	.
8	Cr	2i	18	Se	2i	5.73	.
8	Cr	2i	19	Se	2i	2.63	.
8	Cr	2i	20	Se	2i	2.54	.
9	Se	2i	10	Se	2i	3.66	.
9	Se	2i	11	Se	2i	3.64	.
9	Se	2i	12	Se	2i	3.57	.
9	Se	2i	13	Se	2i	3.63	.
9	Se	2i	14	Se	2i	5.15	.
9	Se	2i	15	Se	2i	3.55	.
9	Se	2i	16	Se	2i	3.73	.
9	Se	2i	17	Se	2i	3.66	.
9	Se	2i	18	Se	2i	3.56	.
9	Se	2i	19	Se	2i	3.60	.
9	Se	2i	20	Se	2i	3.71	.
10	Se	2i	11	Se	2i	3.65	.
10	Se	2i	12	Se	2i	5.15	.
10	Se	2i	13	Se	2i	3.62	.
10	Se	2i	14	Se	2i	3.54	.
10	Se	2i	15	Se	2i	3.73	.
10	Se	2i	16	Se	2i	3.50	.
10	Se	2i	17	Se	2i	3.65	.
10	Se	2i	18	Se	2i	3.74	.
10	Se	2i	19	Se	2i	3.63	.
10	Se	2i	20	Se	2i	3.60	.
11	Se	2i	12	Se	2i	3.63	.
11	Se	2i	13	Se	2i	5.08	.
11	Se	2i	14	Se	2i	3.62	.
11	Se	2i	15	Se	2i	3.69	.
11	Se	2i	16	Se	2i	3.74	.
11	Se	2i	17	Se	2i	3.68	.
11	Se	2i	18	Se	2i	3.62	.
11	Se	2i	19	Se	2i	3.69	.
11	Se	2i	20	Se	2i	3.63	.
12	Se	2i	13	Se	2i	3.64	.
12	Se	2i	14	Se	2i	3.66	.
12	Se	2i	15	Se	2i	3.56	.
12	Se	2i	16	Se	2i	3.71	.
12	Se	2i	17	Se	2i	3.60	.
12	Se	2i	18	Se	2i	3.55	.
12	Se	2i	19	Se	2i	3.66	.
12	Se	2i	20	Se	2i	3.73	.
13	Se	2i	14	Se	2i	3.65	.
13	Se	2i	15	Se	2i	3.62	.
13	Se	2i	16	Se	2i	3.63	.
13	Se	2i	17	Se	2i	3.69	.
13	Se	2i	18	Se	2i	3.69	.
13	Se	2i	19	Se	2i	3.68	.
13	Se	2i	20	Se	2i	3.74	.
14	Se	2i	15	Se	2i	3.74	.
14	Se	2i	16	Se	2i	3.60	.
14	Se	2i	17	Se	2i	3.63	.
14	Se	2i	18	Se	2i	3.73	.
14	Se	2i	19	Se	2i	3.65	.
14	Se	2i	20	Se	2i	3.50	.
15	Se	2i	16	Se	2i	3.72	.
15	Se	2i	17	Se	2i	3.59	.
15	Se	2i	18	Se	2i	5.26	.
15	Se	2i	19	Se	2i	3.54	.
15	Se	2i	20	Se	2i	3.45	.
16	Se	2i	17	Se	2i	3.64	.
16	Se	2i	18	Se	2i	3.45	.
16	Se	2i	19	Se	2i	5.16	.
16	Se	2i	20	Se	2i	3.43	.
17	Se	2i	18	Se	2i	3.54	.
17	Se	2i	19	Se	2i	3.60	.
17	Se	2i	20	Se	2i	5.16	.
18	Se	2i	19	Se	2i	3.59	.
18	Se	2i	20	Se	2i	3.72	.
19	Se	2i	20	Se	2i	3.64	.

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:

Cr2Se3

ID:

MMD-3678

Explore database:

Compounds with the same formula: Cr2Se3 (4 entries found)

Compounds with the same elements: Cr-Se (13 entries found)

Space group:

Crystal system

triclinic

Space group number

2

Hermann-Mauguin

P-1

Hall

-P 1

Point group

-1

Structure data:

Normalized formula

Cr2Se3

The number of formula units per unit cell

4

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

10

Structure search

MP

Lattice parameters:

a (Å)

6.9123

b (Å)

7.3253

c (Å)

8.6502

α (deg.)

90.535

β (deg.)

104.107

γ (deg.)

104.928

Volume (Å3)

409.235

Density (g/cm3)

5.533

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-529.4 meV/atom

Formation energy above hull

6.3 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Cr2Se3

4 entries found

Compounds with the same elements: Cr-Se

13 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

24.00 μB/cell

Averaged magnetic moment

1.20 μB/atom

Magnetic polarization, Js = μ0Ms

0.68 T (= 541.1 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

Cr₂Se₃

Compounds with the same formula: Cr₂Se₃ (4 entries found)

Cr₂Se₃

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Cr₂Se₃

24.00 μ_B/cell

1.20 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.68 T (= 541.1 emu/cm³)

Curie temperature, T_C