Material:

Cr2Se3

ID:

MMD-3663

Explore database:

Compounds with the same formula: Cr2Se3 (4 entries found)
Compounds with the same elements: Cr-Se (13 entries found)
Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

trigonal

Space group number

163

Hermann-Mauguin

P-31c

Hall

-P 3 2c

Point group

-3m

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

4

Structure search

MP

Lattice parameters:

a (Å)

6.3511

b (Å)

6.3511

c (Å)

11.7529

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

410.560

Density (g/cm3)

5.515

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-534.5 meV/atom

Formation energy above hull

1.2 meV/atom

Phase diagram:

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 μB/cell

Averaged magnetic moment

1.20 μB/atom

Magnetic polarization, Js = μ0Ms

0.68 T (= 541.1 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

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 (μB) Esoc100 (meV) Esoc001 (meV)
1 Cr 2c 0.666667 0.333333 0.750000 2.93 . .
2 Cr 2c 0.333333 0.666667 0.250000 2.93 . .
3 Cr 2b 0.000000 0.000000 0.000000 2.83 . .
4 Cr 2b 0.000000 0.000000 0.500000 2.83 . .
5 Cr 4f 0.666667 0.333333 0.011788 2.85 . .
6 Cr 4f 0.333333 0.666667 0.511788 2.85 . .
7 Cr 4f 0.333333 0.666667 0.988212 2.85 . .
8 Cr 4f 0.666667 0.333333 0.488212 2.85 . .
9 Se 12i 0.673255 0.661053 0.620107 -0.11 . .
10 Se 12i 0.987799 0.326745 0.620107 -0.11 . .
11 Se 12i 0.338947 0.012201 0.620107 -0.11 . .
12 Se 12i 0.012201 0.338947 0.120107 -0.11 . .
13 Se 12i 0.326745 0.987799 0.120107 -0.11 . .
14 Se 12i 0.661053 0.673255 0.120107 -0.11 . .
15 Se 12i 0.326745 0.338947 0.379893 -0.11 . .
16 Se 12i 0.012201 0.673255 0.379893 -0.11 . .
17 Se 12i 0.661053 0.987799 0.379893 -0.11 . .
18 Se 12i 0.987799 0.661053 0.879893 -0.11 . .
19 Se 12i 0.673255 0.012201 0.879893 -0.11 . .
20 Se 12i 0.338947 0.326745 0.879893 -0.11 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Cr 2c 2 Cr 2c 6.93 .
1 Cr 2c 3 Cr 2b 4.70 .
1 Cr 2c 4 Cr 2b 4.70 .
1 Cr 2c 5 Cr 4f 3.08 .
1 Cr 2c 6 Cr 4f 4.61 .
1 Cr 2c 7 Cr 4f 4.61 .
1 Cr 2c 8 Cr 4f 3.08 .
1 Cr 2c 9 Se 12i 2.56 .
1 Cr 2c 10 Se 12i 2.56 .
1 Cr 2c 11 Se 12i 2.56 .
1 Cr 2c 12 Se 12i 4.86 .
1 Cr 2c 13 Se 12i 4.86 .
1 Cr 2c 14 Se 12i 4.86 .
1 Cr 2c 15 Se 12i 4.86 .
1 Cr 2c 16 Se 12i 4.86 .
1 Cr 2c 17 Se 12i 4.86 .
1 Cr 2c 18 Se 12i 2.56 .
1 Cr 2c 19 Se 12i 2.56 .
1 Cr 2c 20 Se 12i 2.56 .
2 Cr 2c 3 Cr 2b 4.70 .
2 Cr 2c 4 Cr 2b 4.70 .
2 Cr 2c 5 Cr 4f 4.61 .
2 Cr 2c 6 Cr 4f 3.08 .
2 Cr 2c 7 Cr 4f 3.08 .
2 Cr 2c 8 Cr 4f 4.61 .
2 Cr 2c 9 Se 12i 4.86 .
2 Cr 2c 10 Se 12i 4.86 .
2 Cr 2c 11 Se 12i 4.86 .
2 Cr 2c 12 Se 12i 2.56 .
2 Cr 2c 13 Se 12i 2.56 .
2 Cr 2c 14 Se 12i 2.56 .
2 Cr 2c 15 Se 12i 2.56 .
2 Cr 2c 16 Se 12i 2.56 .
2 Cr 2c 17 Se 12i 2.56 .
2 Cr 2c 18 Se 12i 4.86 .
2 Cr 2c 19 Se 12i 4.86 .
2 Cr 2c 20 Se 12i 4.86 .
3 Cr 2b 4 Cr 2b 5.88 .
3 Cr 2b 5 Cr 4f 3.67 .
3 Cr 2b 6 Cr 4f 6.81 .
3 Cr 2b 7 Cr 4f 3.67 .
3 Cr 2b 8 Cr 4f 6.81 .
3 Cr 2b 9 Se 12i 4.94 .
3 Cr 2b 10 Se 12i 4.94 .
3 Cr 2b 11 Se 12i 4.94 .
3 Cr 2b 12 Se 12i 2.54 .
3 Cr 2b 13 Se 12i 2.54 .
3 Cr 2b 14 Se 12i 2.54 .
3 Cr 2b 15 Se 12i 4.94 .
3 Cr 2b 16 Se 12i 4.94 .
3 Cr 2b 17 Se 12i 4.94 .
3 Cr 2b 18 Se 12i 2.54 .
3 Cr 2b 19 Se 12i 2.54 .
3 Cr 2b 20 Se 12i 2.54 .
4 Cr 2b 5 Cr 4f 6.81 .
4 Cr 2b 6 Cr 4f 3.67 .
4 Cr 2b 7 Cr 4f 6.81 .
4 Cr 2b 8 Cr 4f 3.67 .
4 Cr 2b 9 Se 12i 2.54 .
4 Cr 2b 10 Se 12i 2.54 .
4 Cr 2b 11 Se 12i 2.54 .
4 Cr 2b 12 Se 12i 4.94 .
4 Cr 2b 13 Se 12i 4.94 .
4 Cr 2b 14 Se 12i 4.94 .
4 Cr 2b 15 Se 12i 2.54 .
4 Cr 2b 16 Se 12i 2.54 .
4 Cr 2b 17 Se 12i 2.54 .
4 Cr 2b 18 Se 12i 4.94 .
4 Cr 2b 19 Se 12i 4.94 .
4 Cr 2b 20 Se 12i 4.94 .
5 Cr 4f 6 Cr 4f 6.93 .
5 Cr 4f 7 Cr 4f 3.68 .
5 Cr 4f 8 Cr 4f 5.60 .
5 Cr 4f 9 Se 12i 5.04 .
5 Cr 4f 10 Se 12i 5.04 .
5 Cr 4f 11 Se 12i 5.04 .
5 Cr 4f 12 Se 12i 2.52 .
5 Cr 4f 13 Se 12i 2.52 .
5 Cr 4f 14 Se 12i 2.52 .
5 Cr 4f 15 Se 12i 4.84 .
5 Cr 4f 16 Se 12i 4.84 .
5 Cr 4f 17 Se 12i 4.84 .
5 Cr 4f 18 Se 12i 2.58 .
5 Cr 4f 19 Se 12i 2.58 .
5 Cr 4f 20 Se 12i 2.58 .
6 Cr 4f 7 Cr 4f 5.60 .
6 Cr 4f 8 Cr 4f 3.68 .
6 Cr 4f 9 Se 12i 2.52 .
6 Cr 4f 10 Se 12i 2.52 .
6 Cr 4f 11 Se 12i 2.52 .
6 Cr 4f 12 Se 12i 5.04 .
6 Cr 4f 13 Se 12i 5.04 .
6 Cr 4f 14 Se 12i 5.04 .
6 Cr 4f 15 Se 12i 2.58 .
6 Cr 4f 16 Se 12i 2.58 .
6 Cr 4f 17 Se 12i 2.58 .
6 Cr 4f 18 Se 12i 4.84 .
6 Cr 4f 19 Se 12i 4.84 .
6 Cr 4f 20 Se 12i 4.84 .
7 Cr 4f 8 Cr 4f 6.93 .
7 Cr 4f 9 Se 12i 4.84 .
7 Cr 4f 10 Se 12i 4.84 .
7 Cr 4f 11 Se 12i 4.84 .
7 Cr 4f 12 Se 12i 2.58 .
7 Cr 4f 13 Se 12i 2.58 .
7 Cr 4f 14 Se 12i 2.58 .
7 Cr 4f 15 Se 12i 5.04 .
7 Cr 4f 16 Se 12i 5.04 .
7 Cr 4f 17 Se 12i 5.04 .
7 Cr 4f 18 Se 12i 2.52 .
7 Cr 4f 19 Se 12i 2.52 .
7 Cr 4f 20 Se 12i 2.52 .
8 Cr 4f 9 Se 12i 2.58 .
8 Cr 4f 10 Se 12i 2.58 .
8 Cr 4f 11 Se 12i 2.58 .
8 Cr 4f 12 Se 12i 4.84 .
8 Cr 4f 13 Se 12i 4.84 .
8 Cr 4f 14 Se 12i 4.84 .
8 Cr 4f 15 Se 12i 2.52 .
8 Cr 4f 16 Se 12i 2.52 .
8 Cr 4f 17 Se 12i 2.52 .
8 Cr 4f 18 Se 12i 5.04 .
8 Cr 4f 19 Se 12i 5.04 .
8 Cr 4f 20 Se 12i 5.04 .
9 Se 12i 10 Se 12i 3.57 .
9 Se 12i 11 Se 12i 3.57 .
9 Se 12i 12 Se 12i 6.91 .
9 Se 12i 13 Se 12i 6.89 .
9 Se 12i 14 Se 12i 5.88 .
9 Se 12i 15 Se 12i 3.54 .
9 Se 12i 16 Se 12i 3.53 .
9 Se 12i 17 Se 12i 3.53 .
9 Se 12i 18 Se 12i 3.65 .
9 Se 12i 19 Se 12i 3.78 .
9 Se 12i 20 Se 12i 3.72 .
10 Se 12i 11 Se 12i 3.57 .
10 Se 12i 12 Se 12i 5.88 .
10 Se 12i 13 Se 12i 6.91 .
10 Se 12i 14 Se 12i 6.89 .
10 Se 12i 15 Se 12i 3.53 .
10 Se 12i 16 Se 12i 3.54 .
10 Se 12i 17 Se 12i 3.53 .
10 Se 12i 18 Se 12i 3.72 .
10 Se 12i 19 Se 12i 3.65 .
10 Se 12i 20 Se 12i 3.78 .
11 Se 12i 12 Se 12i 6.89 .
11 Se 12i 13 Se 12i 5.88 .
11 Se 12i 14 Se 12i 6.91 .
11 Se 12i 15 Se 12i 3.53 .
11 Se 12i 16 Se 12i 3.53 .
11 Se 12i 17 Se 12i 3.54 .
11 Se 12i 18 Se 12i 3.78 .
11 Se 12i 19 Se 12i 3.72 .
11 Se 12i 20 Se 12i 3.65 .
12 Se 12i 13 Se 12i 3.57 .
12 Se 12i 14 Se 12i 3.57 .
12 Se 12i 15 Se 12i 3.65 .
12 Se 12i 16 Se 12i 3.72 .
12 Se 12i 17 Se 12i 3.78 .
12 Se 12i 18 Se 12i 3.54 .
12 Se 12i 19 Se 12i 3.53 .
12 Se 12i 20 Se 12i 3.53 .
13 Se 12i 14 Se 12i 3.57 .
13 Se 12i 15 Se 12i 3.78 .
13 Se 12i 16 Se 12i 3.65 .
13 Se 12i 17 Se 12i 3.72 .
13 Se 12i 18 Se 12i 3.53 .
13 Se 12i 19 Se 12i 3.54 .
13 Se 12i 20 Se 12i 3.53 .
14 Se 12i 15 Se 12i 3.72 .
14 Se 12i 16 Se 12i 3.78 .
14 Se 12i 17 Se 12i 3.65 .
14 Se 12i 18 Se 12i 3.53 .
14 Se 12i 19 Se 12i 3.53 .
14 Se 12i 20 Se 12i 3.54 .
15 Se 12i 16 Se 12i 3.57 .
15 Se 12i 17 Se 12i 3.57 .
15 Se 12i 18 Se 12i 6.91 .
15 Se 12i 19 Se 12i 6.89 .
15 Se 12i 20 Se 12i 5.88 .
16 Se 12i 17 Se 12i 3.57 .
16 Se 12i 18 Se 12i 5.88 .
16 Se 12i 19 Se 12i 6.91 .
16 Se 12i 20 Se 12i 6.89 .
17 Se 12i 18 Se 12i 6.89 .
17 Se 12i 19 Se 12i 5.88 .
17 Se 12i 20 Se 12i 6.91 .
18 Se 12i 19 Se 12i 3.57 .
18 Se 12i 20 Se 12i 3.57 .
19 Se 12i 20 Se 12i 3.57 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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Terms and conditions

Pair-resolved magnetic exchange parameters:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling 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)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

Materials Project: mp-1189023
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