NovoMag Database

Material:

Cr₂Se₃

ID:

MMD-3676

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)	6.9654
b (Å)	7.2919
c (Å)	8.5816
α (deg.)	89.128
β (deg.)	75.742
γ (deg.)	73.787
Volume (Å³)	404.971
Density (g/cm³)	5.591

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-531.7 meV/atom
Formation energy above hull	4.0 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	0.69 T (= 549.1 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	0.829373	0.328847	0.328978	2.92	.	.
2	Cr	2i	0.170627	0.671153	0.671022	2.92	.	.
3	Cr	2i	0.524730	0.747720	0.499237	2.82	.	.
4	Cr	2i	0.848268	0.073667	0.841864	2.75	.	.
5	Cr	2i	0.180855	0.404807	0.154547	2.78	.	.
6	Cr	2i	0.475270	0.252280	0.500763	2.82	.	.
7	Cr	2i	0.819145	0.595193	0.845453	2.78	.	.
8	Cr	2i	0.151732	0.926333	0.158136	2.75	.	.
9	Se	2i	0.539381	0.020532	0.309442	-0.10	.	.
10	Se	2i	0.876618	0.349176	0.641090	-0.09	.	.
11	Se	2i	0.207946	0.683594	0.973737	-0.11	.	.
12	Se	2i	0.460619	0.979468	0.690558	-0.10	.	.
13	Se	2i	0.792054	0.316406	0.026263	-0.11	.	.
14	Se	2i	0.123382	0.650824	0.358910	-0.09	.	.
15	Se	2i	0.442342	0.489377	0.696114	-0.10	.	.
16	Se	2i	0.777423	0.821594	0.031533	-0.14	.	.
17	Se	2i	0.102533	0.149275	0.357287	-0.11	.	.
18	Se	2i	0.557658	0.510623	0.303886	-0.10	.	.
19	Se	2i	0.897467	0.850725	0.642713	-0.11	.	.
20	Se	2i	0.222577	0.178406	0.968467	-0.14	.	.

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	4.81	.
1	Cr	2i	3	Cr	2i	3.31	.
1	Cr	2i	4	Cr	2i	4.56	.
1	Cr	2i	5	Cr	2i	2.73	.
1	Cr	2i	6	Cr	2i	2.74	.
1	Cr	2i	7	Cr	2i	4.56	.
1	Cr	2i	8	Cr	2i	3.26	.
1	Cr	2i	9	Se	2i	3.45	.
1	Cr	2i	10	Se	2i	2.79	.
1	Cr	2i	11	Se	2i	4.75	.
1	Cr	2i	12	Se	2i	4.71	.
1	Cr	2i	13	Se	2i	2.68	.
1	Cr	2i	14	Se	2i	3.57	.
1	Cr	2i	15	Se	2i	3.57	.
1	Cr	2i	16	Se	2i	4.36	.
1	Cr	2i	17	Se	2i	2.05	.
1	Cr	2i	18	Se	2i	2.04	.
1	Cr	2i	19	Se	2i	4.36	.
1	Cr	2i	20	Se	2i	3.54	.
2	Cr	2i	3	Cr	2i	2.74	.
2	Cr	2i	4	Cr	2i	3.26	.
2	Cr	2i	5	Cr	2i	4.56	.
2	Cr	2i	6	Cr	2i	3.31	.
2	Cr	2i	7	Cr	2i	2.73	.
2	Cr	2i	8	Cr	2i	4.56	.
2	Cr	2i	9	Se	2i	4.71	.
2	Cr	2i	10	Se	2i	3.57	.
2	Cr	2i	11	Se	2i	2.68	.
2	Cr	2i	12	Se	2i	3.45	.
2	Cr	2i	13	Se	2i	4.75	.
2	Cr	2i	14	Se	2i	2.79	.
2	Cr	2i	15	Se	2i	2.04	.
2	Cr	2i	16	Se	2i	3.54	.
2	Cr	2i	17	Se	2i	4.36	.
2	Cr	2i	18	Se	2i	3.57	.
2	Cr	2i	19	Se	2i	2.05	.
2	Cr	2i	20	Se	2i	4.36	.
3	Cr	2i	4	Cr	2i	4.86	.
3	Cr	2i	5	Cr	2i	4.80	.
3	Cr	2i	6	Cr	2i	3.60	.
3	Cr	2i	7	Cr	2i	3.99	.
3	Cr	2i	8	Cr	2i	4.33	.
3	Cr	2i	9	Se	2i	2.56	.
3	Cr	2i	10	Se	2i	3.65	.
3	Cr	2i	11	Se	2i	4.21	.
3	Cr	2i	12	Se	2i	2.25	.
3	Cr	2i	13	Se	2i	4.82	.
3	Cr	2i	14	Se	2i	3.54	.
3	Cr	2i	15	Se	2i	2.60	.
3	Cr	2i	16	Se	2i	4.06	.
3	Cr	2i	17	Se	2i	3.94	.
3	Cr	2i	18	Se	2i	2.35	.
3	Cr	2i	19	Se	2i	3.39	.
3	Cr	2i	20	Se	2i	4.80	.
4	Cr	2i	5	Cr	2i	4.74	.
4	Cr	2i	6	Cr	2i	4.33	.
4	Cr	2i	7	Cr	2i	3.55	.
4	Cr	2i	8	Cr	2i	3.80	.
4	Cr	2i	9	Se	2i	4.13	.
4	Cr	2i	10	Se	2i	2.64	.
4	Cr	2i	11	Se	2i	3.60	.
4	Cr	2i	12	Se	2i	3.50	.
4	Cr	2i	13	Se	2i	2.28	.
4	Cr	2i	14	Se	2i	4.85	.
4	Cr	2i	15	Se	2i	3.95	.
4	Cr	2i	16	Se	2i	2.51	.
4	Cr	2i	17	Se	2i	4.19	.
4	Cr	2i	18	Se	2i	4.77	.
4	Cr	2i	19	Se	2i	2.27	.
4	Cr	2i	20	Se	2i	3.33	.
5	Cr	2i	6	Cr	2i	3.99	.
5	Cr	2i	7	Cr	2i	4.07	.
5	Cr	2i	8	Cr	2i	3.55	.
5	Cr	2i	9	Se	2i	3.67	.
5	Cr	2i	10	Se	2i	4.26	.
5	Cr	2i	11	Se	2i	2.56	.
5	Cr	2i	12	Se	2i	4.74	.
5	Cr	2i	13	Se	2i	3.38	.
5	Cr	2i	14	Se	2i	2.41	.
5	Cr	2i	15	Se	2i	4.02	.
5	Cr	2i	16	Se	2i	3.85	.
5	Cr	2i	17	Se	2i	2.61	.
5	Cr	2i	18	Se	2i	3.46	.
5	Cr	2i	19	Se	2i	4.98	.
5	Cr	2i	20	Se	2i	2.22	.
6	Cr	2i	7	Cr	2i	4.80	.
6	Cr	2i	8	Cr	2i	4.86	.
6	Cr	2i	9	Se	2i	2.25	.
6	Cr	2i	10	Se	2i	3.54	.
6	Cr	2i	11	Se	2i	4.82	.
6	Cr	2i	12	Se	2i	2.56	.
6	Cr	2i	13	Se	2i	4.21	.
6	Cr	2i	14	Se	2i	3.65	.
6	Cr	2i	15	Se	2i	2.35	.
6	Cr	2i	16	Se	2i	4.80	.
6	Cr	2i	17	Se	2i	3.39	.
6	Cr	2i	18	Se	2i	2.60	.
6	Cr	2i	19	Se	2i	3.94	.
6	Cr	2i	20	Se	2i	4.06	.
7	Cr	2i	8	Cr	2i	4.74	.
7	Cr	2i	9	Se	2i	4.74	.
7	Cr	2i	10	Se	2i	2.41	.
7	Cr	2i	11	Se	2i	3.38	.
7	Cr	2i	12	Se	2i	3.67	.
7	Cr	2i	13	Se	2i	2.56	.
7	Cr	2i	14	Se	2i	4.26	.
7	Cr	2i	15	Se	2i	3.46	.
7	Cr	2i	16	Se	2i	2.22	.
7	Cr	2i	17	Se	2i	4.98	.
7	Cr	2i	18	Se	2i	4.02	.
7	Cr	2i	19	Se	2i	2.61	.
7	Cr	2i	20	Se	2i	3.85	.
8	Cr	2i	9	Se	2i	3.50	.
8	Cr	2i	10	Se	2i	4.85	.
8	Cr	2i	11	Se	2i	2.28	.
8	Cr	2i	12	Se	2i	4.13	.
8	Cr	2i	13	Se	2i	3.60	.
8	Cr	2i	14	Se	2i	2.64	.
8	Cr	2i	15	Se	2i	4.77	.
8	Cr	2i	16	Se	2i	3.33	.
8	Cr	2i	17	Se	2i	2.27	.
8	Cr	2i	18	Se	2i	3.95	.
8	Cr	2i	19	Se	2i	4.19	.
8	Cr	2i	20	Se	2i	2.51	.
9	Se	2i	10	Se	2i	4.77	.
9	Se	2i	11	Se	2i	4.82	.
9	Se	2i	12	Se	2i	3.20	.
9	Se	2i	13	Se	2i	3.68	.
9	Se	2i	14	Se	2i	4.32	.
9	Se	2i	15	Se	2i	4.59	.
9	Se	2i	16	Se	2i	2.71	.
9	Se	2i	17	Se	2i	2.85	.
9	Se	2i	18	Se	2i	3.61	.
9	Se	2i	19	Se	2i	4.20	.
9	Se	2i	20	Se	2i	4.05	.
10	Se	2i	11	Se	2i	4.81	.
10	Se	2i	12	Se	2i	4.32	.
10	Se	2i	13	Se	2i	3.23	.
10	Se	2i	14	Se	2i	3.68	.
10	Se	2i	15	Se	2i	2.83	.
10	Se	2i	16	Se	2i	4.63	.
10	Se	2i	17	Se	2i	2.73	.
10	Se	2i	18	Se	2i	4.04	.
10	Se	2i	19	Se	2i	3.60	.
10	Se	2i	20	Se	2i	4.10	.
11	Se	2i	12	Se	2i	3.68	.
11	Se	2i	13	Se	2i	4.33	.
11	Se	2i	14	Se	2i	3.23	.
11	Se	2i	15	Se	2i	2.69	.
11	Se	2i	16	Se	2i	2.80	.
11	Se	2i	17	Se	2i	4.55	.
11	Se	2i	18	Se	2i	4.14	.
11	Se	2i	19	Se	2i	3.96	.
11	Se	2i	20	Se	2i	3.64	.
12	Se	2i	13	Se	2i	4.82	.
12	Se	2i	14	Se	2i	4.77	.
12	Se	2i	15	Se	2i	3.61	.
12	Se	2i	16	Se	2i	4.05	.
12	Se	2i	17	Se	2i	4.20	.
12	Se	2i	18	Se	2i	4.59	.
12	Se	2i	19	Se	2i	2.85	.
12	Se	2i	20	Se	2i	2.71	.
13	Se	2i	14	Se	2i	4.81	.
13	Se	2i	15	Se	2i	4.14	.
13	Se	2i	16	Se	2i	3.64	.
13	Se	2i	17	Se	2i	3.96	.
13	Se	2i	18	Se	2i	2.69	.
13	Se	2i	19	Se	2i	4.55	.
13	Se	2i	20	Se	2i	2.80	.
14	Se	2i	15	Se	2i	4.04	.
14	Se	2i	16	Se	2i	4.10	.
14	Se	2i	17	Se	2i	3.60	.
14	Se	2i	18	Se	2i	2.83	.
14	Se	2i	19	Se	2i	2.73	.
14	Se	2i	20	Se	2i	4.63	.
15	Se	2i	16	Se	2i	4.79	.
15	Se	2i	17	Se	2i	4.80	.
15	Se	2i	18	Se	2i	3.27	.
15	Se	2i	19	Se	2i	4.10	.
15	Se	2i	20	Se	2i	3.60	.
16	Se	2i	17	Se	2i	4.80	.
16	Se	2i	18	Se	2i	3.60	.
16	Se	2i	19	Se	2i	3.25	.
16	Se	2i	20	Se	2i	4.17	.
17	Se	2i	18	Se	2i	4.10	.
17	Se	2i	19	Se	2i	3.55	.
17	Se	2i	20	Se	2i	3.25	.
18	Se	2i	19	Se	2i	4.80	.
18	Se	2i	20	Se	2i	4.79	.
19	Se	2i	20	Se	2i	4.80	.

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-3676

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)

6.9654

b (Å)

7.2919

c (Å)

8.5816

α (deg.)

89.128

β (deg.)

75.742

γ (deg.)

73.787

Volume (Å3)

404.971

Density (g/cm3)

5.591

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-531.7 meV/atom

Formation energy above hull

4.0 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

0.69 T (= 549.1 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

0.69 T (= 549.1 emu/cm³)

Curie temperature, T_C