Material:

Cr3Se4

ID:

MMD-3704

Explore database:

Compounds with the same formula: Cr3Se4 (1 entry 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

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Cr3Se4

The number of formula units per unit cell

2

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

13.3396

b (Å)

3.6796

c (Å)

6.4346

α (deg.)

90.000

β (deg.)

117.194

γ (deg.)

90.000

Volume (Å3)

280.926

Density (g/cm3)

5.578

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-504.0 meV/atom

Formation energy above hull

6.2 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Cr3Se4

1 entry found

Compounds with the same elements: Cr-Se

13 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

19.97 μB/cell

Averaged magnetic moment

1.43 μB/atom

Magnetic polarization, Js = μ0Ms

0.83 T (= 660.5 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 2d 0.000000 0.500000 0.500000 3.20 . .
2 Cr 2d 0.761685 0.000000 0.782260 3.02 . .
3 Cr 4i 0.738315 0.500000 0.217740 3.02 . .
4 Cr 4i 0.500000 0.000000 0.500000 3.20 . .
5 Cr 4i 0.261685 0.500000 0.782260 3.02 . .
6 Cr 4i 0.238315 0.000000 0.217740 3.02 . .
7 Se 4i 0.634260 0.500000 0.477269 -0.09 . .
8 Se 4i 0.865740 0.000000 0.522731 -0.09 . .
9 Se 4i 0.622803 0.000000 0.951046 -0.12 . .
10 Se 4i 0.877197 0.500000 0.048954 -0.12 . .
11 Se 4i 0.134260 0.000000 0.477269 -0.09 . .
12 Se 4i 0.365740 0.500000 0.522731 -0.09 . .
13 Se 4i 0.122803 0.500000 0.951046 -0.12 . .
14 Se 4i 0.377197 0.000000 0.048954 -0.12 . .
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 2d 2 Cr 2d 4.63 .
1 Cr 2d 3 Cr 4i 3.11 .
1 Cr 2d 4 Cr 4i 6.92 .
1 Cr 2d 5 Cr 4i 3.11 .
1 Cr 2d 6 Cr 4i 4.63 .
1 Cr 2d 7 Se 4i 4.81 .
1 Cr 2d 8 Se 4i 2.62 .
1 Cr 2d 9 Se 4i 4.99 .
1 Cr 2d 10 Se 4i 2.60 .
1 Cr 2d 11 Se 4i 2.62 .
1 Cr 2d 12 Se 4i 4.81 .
1 Cr 2d 13 Se 4i 2.60 .
1 Cr 2d 14 Se 4i 4.99 .
2 Cr 2d 3 Cr 4i 3.48 .
2 Cr 2d 4 Cr 4i 3.11 .
2 Cr 2d 5 Cr 4i 6.92 .
2 Cr 2d 6 Cr 4i 5.66 .
2 Cr 2d 7 Se 4i 2.66 .
2 Cr 2d 8 Se 4i 2.61 .
2 Cr 2d 9 Se 4i 2.54 .
2 Cr 2d 10 Se 4i 2.51 .
2 Cr 2d 11 Se 4i 4.94 .
2 Cr 2d 12 Se 4i 5.10 .
2 Cr 2d 13 Se 4i 4.79 .
2 Cr 2d 14 Se 4i 5.14 .
3 Cr 4i 4 Cr 4i 4.63 .
3 Cr 4i 5 Cr 4i 5.66 .
3 Cr 4i 6 Cr 4i 6.92 .
3 Cr 4i 7 Se 4i 2.61 .
3 Cr 4i 8 Se 4i 2.66 .
3 Cr 4i 9 Se 4i 2.51 .
3 Cr 4i 10 Se 4i 2.54 .
3 Cr 4i 11 Se 4i 5.10 .
3 Cr 4i 12 Se 4i 4.94 .
3 Cr 4i 13 Se 4i 5.14 .
3 Cr 4i 14 Se 4i 4.79 .
4 Cr 4i 5 Cr 4i 4.63 .
4 Cr 4i 6 Cr 4i 3.11 .
4 Cr 4i 7 Se 4i 2.62 .
4 Cr 4i 8 Se 4i 4.81 .
4 Cr 4i 9 Se 4i 2.60 .
4 Cr 4i 10 Se 4i 4.99 .
4 Cr 4i 11 Se 4i 4.81 .
4 Cr 4i 12 Se 4i 2.62 .
4 Cr 4i 13 Se 4i 4.99 .
4 Cr 4i 14 Se 4i 2.60 .
5 Cr 4i 6 Cr 4i 3.48 .
5 Cr 4i 7 Se 4i 4.94 .
5 Cr 4i 8 Se 4i 5.10 .
5 Cr 4i 9 Se 4i 4.79 .
5 Cr 4i 10 Se 4i 5.14 .
5 Cr 4i 11 Se 4i 2.66 .
5 Cr 4i 12 Se 4i 2.61 .
5 Cr 4i 13 Se 4i 2.54 .
5 Cr 4i 14 Se 4i 2.51 .
6 Cr 4i 7 Se 4i 5.10 .
6 Cr 4i 8 Se 4i 4.94 .
6 Cr 4i 9 Se 4i 5.14 .
6 Cr 4i 10 Se 4i 4.79 .
6 Cr 4i 11 Se 4i 2.61 .
6 Cr 4i 12 Se 4i 2.66 .
6 Cr 4i 13 Se 4i 2.51 .
6 Cr 4i 14 Se 4i 2.54 .
7 Se 4i 8 Se 4i 3.49 .
7 Se 4i 9 Se 4i 3.62 .
7 Se 4i 10 Se 4i 3.62 .
7 Se 4i 11 Se 4i 6.92 .
7 Se 4i 12 Se 4i 3.72 .
7 Se 4i 13 Se 4i 5.80 .
7 Se 4i 14 Se 4i 3.76 .
8 Se 4i 9 Se 4i 3.62 .
8 Se 4i 10 Se 4i 3.62 .
8 Se 4i 11 Se 4i 3.72 .
8 Se 4i 12 Se 4i 6.92 .
8 Se 4i 13 Se 4i 3.76 .
8 Se 4i 14 Se 4i 5.80 .
9 Se 4i 10 Se 4i 3.65 .
9 Se 4i 11 Se 4i 5.80 .
9 Se 4i 12 Se 4i 3.76 .
9 Se 4i 13 Se 4i 6.92 .
9 Se 4i 14 Se 4i 3.61 .
10 Se 4i 11 Se 4i 3.76 .
10 Se 4i 12 Se 4i 5.80 .
10 Se 4i 13 Se 4i 3.61 .
10 Se 4i 14 Se 4i 6.92 .
11 Se 4i 12 Se 4i 3.49 .
11 Se 4i 13 Se 4i 3.62 .
11 Se 4i 14 Se 4i 3.62 .
12 Se 4i 13 Se 4i 3.62 .
12 Se 4i 14 Se 4i 3.62 .
13 Se 4i 14 Se 4i 3.65 .
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-27840
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