Material:

Mn2CrSe3

ID:

MMD-2916

Explore database:

Compounds with the same formula: Mn2CrSe3 (1 entry found)
Compounds with the same elements: Mn-Cr-Se (2 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

orthorhombic

Space group number

71

Hermann-Mauguin

Immm

Hall

-I 2 2

Point group

mmm

Structure data:

Normalized formula

Mn2CrSe3

The number of formula units per unit cell

2

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

3.8054

b (Å)

5.4153

c (Å)

11.2934

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

232.729

Density (g/cm3)

5.690

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-321.0 meV/atom

Formation energy above hull

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Mn2CrSe3

1 entry found

Compounds with the same elements: Mn-Cr-Se

2 entries found

Binary compounds in Mn-Cr system

1 entry found

Binary compounds in Mn-Se system

6 entries found

Binary compounds in Cr-Se system

13 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

26.22 μB/cell

Averaged magnetic moment

2.19 μB/atom

Magnetic polarization, Js = μ0Ms

1.31 T (= 1042.5 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 Mn 4i 0.500000 0.500000 0.166813 4.20 . .
2 Mn 4i 0.000000 0.000000 0.333187 4.20 . .
3 Mn 4i 0.000000 0.000000 0.666813 4.20 . .
4 Mn 4i 0.500000 0.500000 0.833187 4.20 . .
5 Cr 2a 0.000000 0.000000 0.000000 3.48 . .
6 Cr 2a 0.500000 0.500000 0.500000 3.48 . .
7 Se 4j 0.000000 0.500000 0.337576 0.04 . .
8 Se 4j 0.000000 0.500000 0.000000 0.06 . .
9 Se 4j 0.500000 0.000000 0.162424 0.04 . .
10 Se 4j 0.500000 0.000000 0.837576 0.04 . .
11 Se 2d 0.500000 0.000000 0.500000 0.06 . .
12 Se 2d 0.000000 0.500000 0.662424 0.04 . .
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 Mn 4i 2 Mn 4i 3.81 .
1 Mn 4i 3 Mn 4i 6.55 .
1 Mn 4i 4 Mn 4i 3.77 .
1 Mn 4i 5 Cr 2a 3.81 .
1 Mn 4i 6 Cr 2a 3.76 .
1 Mn 4i 7 Se 4j 2.71 .
1 Mn 4i 8 Se 4j 2.68 .
1 Mn 4i 9 Se 4j 2.71 .
1 Mn 4i 10 Se 4j 4.60 .
1 Mn 4i 11 Se 2d 4.64 .
1 Mn 4i 12 Se 2d 5.91 .
2 Mn 4i 3 Mn 4i 3.77 .
2 Mn 4i 4 Mn 4i 6.55 .
2 Mn 4i 5 Cr 2a 3.76 .
2 Mn 4i 6 Cr 2a 3.81 .
2 Mn 4i 7 Se 4j 2.71 .
2 Mn 4i 8 Se 4j 4.64 .
2 Mn 4i 9 Se 4j 2.71 .
2 Mn 4i 10 Se 4j 5.91 .
2 Mn 4i 11 Se 2d 2.68 .
2 Mn 4i 12 Se 2d 4.60 .
3 Mn 4i 4 Mn 4i 3.81 .
3 Mn 4i 5 Cr 2a 3.76 .
3 Mn 4i 6 Cr 2a 3.81 .
3 Mn 4i 7 Se 4j 4.60 .
3 Mn 4i 8 Se 4j 4.64 .
3 Mn 4i 9 Se 4j 5.91 .
3 Mn 4i 10 Se 4j 2.71 .
3 Mn 4i 11 Se 2d 2.68 .
3 Mn 4i 12 Se 2d 2.71 .
4 Mn 4i 5 Cr 2a 3.81 .
4 Mn 4i 6 Cr 2a 3.76 .
4 Mn 4i 7 Se 4j 5.91 .
4 Mn 4i 8 Se 4j 2.68 .
4 Mn 4i 9 Se 4j 4.60 .
4 Mn 4i 10 Se 4j 2.71 .
4 Mn 4i 11 Se 2d 4.64 .
4 Mn 4i 12 Se 2d 2.71 .
5 Cr 2a 6 Cr 2a 6.55 .
5 Cr 2a 7 Se 4j 4.68 .
5 Cr 2a 8 Se 4j 2.71 .
5 Cr 2a 9 Se 4j 2.64 .
5 Cr 2a 10 Se 4j 2.64 .
5 Cr 2a 11 Se 2d 5.96 .
5 Cr 2a 12 Se 2d 4.68 .
6 Cr 2a 7 Se 4j 2.64 .
6 Cr 2a 8 Se 4j 5.96 .
6 Cr 2a 9 Se 4j 4.68 .
6 Cr 2a 10 Se 4j 4.68 .
6 Cr 2a 11 Se 2d 2.71 .
6 Cr 2a 12 Se 2d 2.64 .
7 Se 4j 8 Se 4j 3.81 .
7 Se 4j 9 Se 4j 3.86 .
7 Se 4j 10 Se 4j 6.55 .
7 Se 4j 11 Se 2d 3.78 .
7 Se 4j 12 Se 2d 3.67 .
8 Se 4j 9 Se 4j 3.78 .
8 Se 4j 10 Se 4j 3.78 .
8 Se 4j 11 Se 2d 6.55 .
8 Se 4j 12 Se 2d 3.81 .
9 Se 4j 10 Se 4j 3.67 .
9 Se 4j 11 Se 2d 3.81 .
9 Se 4j 12 Se 2d 6.55 .
10 Se 4j 11 Se 2d 3.81 .
10 Se 4j 12 Se 2d 3.86 .
11 Se 2d 12 Se 2d 3.78 .
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-1221987
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