Material:

MnCuSe4

ID:

MMD-2892

Explore database:

Compounds with the same formula: MnCuSe4 (1 entry found)
Compounds with the same elements: Mn-Cu-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

monoclinic

Space group number

14

Hermann-Mauguin

P2_1/c

Hall

-P 2ybc

Point group

2/m

Structure data:

Normalized formula

MnCuSe4

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)

6.1849

b (Å)

6.2427

c (Å)

6.2573

α (deg.)

90.000

β (deg.)

90.432

γ (deg.)

90.000

Volume (Å3)

241.592

Density (g/cm3)

5.971

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-199.5 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

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

Related structures:

Compounds with the same formula: MnCuSe4

1 entry found

Compounds with the same elements: Mn-Cu-Se

2 entries found

Binary compounds in Mn-Cu system

2 entries found

Binary compounds in Mn-Se system

6 entries found

Binary compounds in Cu-Se system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

7.76 μB/cell

Averaged magnetic moment

0.65 μB/atom

Magnetic polarization, Js = μ0Ms

0.37 T (= 294.4 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 2a 0.000000 0.500000 0.500000 3.70 . .
2 Mn 2a 0.000000 0.000000 0.000000 3.70 . .
3 Cu 2d 0.500000 0.500000 0.000000 -0.05 . .
4 Cu 2d 0.500000 0.000000 0.500000 -0.05 . .
5 Se 4e 0.114548 0.886839 0.610765 -0.01 . .
6 Se 4e 0.885452 0.386839 0.889235 -0.01 . .
7 Se 4e 0.387339 0.110176 0.112447 -0.02 . .
8 Se 4e 0.612661 0.610176 0.387553 -0.02 . .
9 Se 4e 0.885452 0.113161 0.389235 -0.01 . .
10 Se 4e 0.114548 0.613161 0.110765 -0.01 . .
11 Se 4e 0.612661 0.889824 0.887553 -0.02 . .
12 Se 4e 0.387339 0.389824 0.612447 -0.02 . .
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 2a 2 Mn 2a 4.42 .
1 Mn 2a 3 Cu 2d 4.38 .
1 Mn 2a 4 Cu 2d 4.39 .
1 Mn 2a 5 Se 4e 2.61 .
1 Mn 2a 6 Se 4e 2.64 .
1 Mn 2a 7 Se 4e 4.20 .
1 Mn 2a 8 Se 4e 2.58 .
1 Mn 2a 9 Se 4e 2.61 .
1 Mn 2a 10 Se 4e 2.64 .
1 Mn 2a 11 Se 4e 4.20 .
1 Mn 2a 12 Se 4e 2.58 .
2 Mn 2a 3 Cu 2d 4.39 .
2 Mn 2a 4 Cu 2d 4.38 .
2 Mn 2a 5 Se 4e 2.64 .
2 Mn 2a 6 Se 4e 2.61 .
2 Mn 2a 7 Se 4e 2.58 .
2 Mn 2a 8 Se 4e 4.20 .
2 Mn 2a 9 Se 4e 2.64 .
2 Mn 2a 10 Se 4e 2.61 .
2 Mn 2a 11 Se 4e 2.58 .
2 Mn 2a 12 Se 4e 4.20 .
3 Cu 2d 4 Cu 2d 4.42 .
3 Cu 2d 5 Se 4e 4.17 .
3 Cu 2d 6 Se 4e 2.59 .
3 Cu 2d 7 Se 4e 2.63 .
3 Cu 2d 8 Se 4e 2.61 .
3 Cu 2d 9 Se 4e 4.17 .
3 Cu 2d 10 Se 4e 2.59 .
3 Cu 2d 11 Se 4e 2.63 .
3 Cu 2d 12 Se 4e 2.61 .
4 Cu 2d 5 Se 4e 2.59 .
4 Cu 2d 6 Se 4e 4.17 .
4 Cu 2d 7 Se 4e 2.61 .
4 Cu 2d 8 Se 4e 2.63 .
4 Cu 2d 9 Se 4e 2.59 .
4 Cu 2d 10 Se 4e 4.17 .
4 Cu 2d 11 Se 4e 2.61 .
4 Cu 2d 12 Se 4e 2.63 .
5 Se 4e 6 Se 4e 3.85 .
5 Se 4e 7 Se 4e 3.82 .
5 Se 4e 8 Se 4e 3.81 .
5 Se 4e 9 Se 4e 2.43 .
5 Se 4e 10 Se 4e 3.56 .
5 Se 4e 11 Se 4e 3.52 .
5 Se 4e 12 Se 4e 3.53 .
6 Se 4e 7 Se 4e 3.81 .
6 Se 4e 8 Se 4e 3.82 .
6 Se 4e 9 Se 4e 3.56 .
6 Se 4e 10 Se 4e 2.43 .
6 Se 4e 11 Se 4e 3.53 .
6 Se 4e 12 Se 4e 3.52 .
7 Se 4e 8 Se 4e 3.82 .
7 Se 4e 9 Se 4e 3.52 .
7 Se 4e 10 Se 4e 3.53 .
7 Se 4e 11 Se 4e 2.42 .
7 Se 4e 12 Se 4e 3.58 .
8 Se 4e 9 Se 4e 3.53 .
8 Se 4e 10 Se 4e 3.52 .
8 Se 4e 11 Se 4e 3.58 .
8 Se 4e 12 Se 4e 2.42 .
9 Se 4e 10 Se 4e 3.85 .
9 Se 4e 11 Se 4e 3.82 .
9 Se 4e 12 Se 4e 3.81 .
10 Se 4e 11 Se 4e 3.81 .
10 Se 4e 12 Se 4e 3.82 .
11 Se 4e 12 Se 4e 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:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

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-1221692
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