Material:

MnCoSe2

ID:

MMD-2567

Explore database:

Compounds with the same formula: MnCoSe2 (2 entries found)
Compounds with the same elements: Mn-Co-Se (3 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

166

Hermann-Mauguin

R-3m

Hall

-R 3 2"

Point group

-3m

Structure data:

Normalized formula

MnCoSe2

The number of formula units per unit cell

3

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

3.7284

b (Å)

3.7284

c (Å)

17.2954

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

208.215

Density (g/cm3)

6.503

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-123.6 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: MnCoSe2

2 entries found

Compounds with the same elements: Mn-Co-Se

3 entries found

Binary compounds in Mn-Co system

4 entries found

Binary compounds in Mn-Se system

6 entries found

Binary compounds in Co-Se system

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

17.80 μB/cell

Averaged magnetic moment

1.48 μB/atom

Magnetic polarization, Js = μ0Ms

1.00 T (= 795.8 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.26 MJ/m3 (= -0.34 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

0.58

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 3b 0.666667 0.333333 0.833333 4.11 . .
2 Mn 3b 0.333333 0.666667 0.166667 4.11 . .
3 Mn 3b 0.000000 0.000000 0.500000 4.11 . .
4 Co 3a 0.000000 0.000000 0.000000 1.39 . .
5 Co 3a 0.666667 0.333333 0.333333 1.39 . .
6 Co 3a 0.333333 0.666667 0.666667 1.39 . .
7 Se 6c 0.333333 0.666667 0.924451 0.04 . .
8 Se 6c 0.000000 0.000000 0.742216 0.04 . .
9 Se 6c 0.000000 0.000000 0.257784 0.04 . .
10 Se 6c 0.666667 0.333333 0.075549 0.04 . .
11 Se 6c 0.666667 0.333333 0.591118 0.04 . .
12 Se 6c 0.333333 0.666667 0.408882 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 3b 2 Mn 3b 6.15 .
1 Mn 3b 3 Mn 3b 6.15 .
1 Mn 3b 4 Co 3a 3.60 .
1 Mn 3b 5 Co 3a 8.65 .
1 Mn 3b 6 Co 3a 3.60 .
1 Mn 3b 7 Se 6c 2.67 .
1 Mn 3b 8 Se 6c 2.67 .
1 Mn 3b 9 Se 6c 7.65 .
1 Mn 3b 10 Se 6c 4.19 .
1 Mn 3b 11 Se 6c 4.19 .
1 Mn 3b 12 Se 6c 7.65 .
2 Mn 3b 3 Mn 3b 6.15 .
2 Mn 3b 4 Co 3a 3.60 .
2 Mn 3b 5 Co 3a 3.60 .
2 Mn 3b 6 Co 3a 8.65 .
2 Mn 3b 7 Se 6c 4.19 .
2 Mn 3b 8 Se 6c 7.65 .
2 Mn 3b 9 Se 6c 2.67 .
2 Mn 3b 10 Se 6c 2.67 .
2 Mn 3b 11 Se 6c 7.65 .
2 Mn 3b 12 Se 6c 4.19 .
3 Mn 3b 4 Co 3a 8.65 .
3 Mn 3b 5 Co 3a 3.60 .
3 Mn 3b 6 Co 3a 3.60 .
3 Mn 3b 7 Se 6c 7.65 .
3 Mn 3b 8 Se 6c 4.19 .
3 Mn 3b 9 Se 6c 4.19 .
3 Mn 3b 10 Se 6c 7.65 .
3 Mn 3b 11 Se 6c 2.67 .
3 Mn 3b 12 Se 6c 2.67 .
4 Co 3a 5 Co 3a 6.15 .
4 Co 3a 6 Co 3a 6.15 .
4 Co 3a 7 Se 6c 2.52 .
4 Co 3a 8 Se 6c 4.46 .
4 Co 3a 9 Se 6c 4.46 .
4 Co 3a 10 Se 6c 2.52 .
4 Co 3a 11 Se 6c 7.39 .
4 Co 3a 12 Se 6c 7.39 .
5 Co 3a 6 Co 3a 6.15 .
5 Co 3a 7 Se 6c 7.39 .
5 Co 3a 8 Se 6c 7.39 .
5 Co 3a 9 Se 6c 2.52 .
5 Co 3a 10 Se 6c 4.46 .
5 Co 3a 11 Se 6c 4.46 .
5 Co 3a 12 Se 6c 2.52 .
6 Co 3a 7 Se 6c 4.46 .
6 Co 3a 8 Se 6c 2.52 .
6 Co 3a 9 Se 6c 7.39 .
6 Co 3a 10 Se 6c 7.39 .
6 Co 3a 11 Se 6c 2.52 .
6 Co 3a 12 Se 6c 4.46 .
7 Se 6c 8 Se 6c 3.82 .
7 Se 6c 9 Se 6c 6.15 .
7 Se 6c 10 Se 6c 3.39 .
7 Se 6c 11 Se 6c 6.15 .
7 Se 6c 12 Se 6c 8.38 .
8 Se 6c 9 Se 6c 8.38 .
8 Se 6c 10 Se 6c 6.15 .
8 Se 6c 11 Se 6c 3.39 .
8 Se 6c 12 Se 6c 6.15 .
9 Se 6c 10 Se 6c 3.82 .
9 Se 6c 11 Se 6c 6.15 .
9 Se 6c 12 Se 6c 3.39 .
10 Se 6c 11 Se 6c 8.38 .
10 Se 6c 12 Se 6c 6.15 .
11 Se 6c 12 Se 6c 3.82 .
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) = (20, 20, 4) 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-1221682
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