Material:

MnCoGe

ID:

MMD-2746

Explore database:

Compounds with the same formula: MnCoGe (2 entries found)
Compounds with the same elements: Mn-Co-Ge (7 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

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

MnCoGe

The number of formula units per unit cell

4

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)

5.8118

b (Å)

3.7989

c (Å)

7.0570

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

155.810

Density (g/cm3)

7.951

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-177.9 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: MnCoGe

2 entries found

Compounds with the same elements: Mn-Co-Ge

7 entries found

Binary compounds in Mn-Co system

4 entries found

Binary compounds in Mn-Ge system

14 entries found

Binary compounds in Co-Ge system

27 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

14.89 μB/cell

Averaged magnetic moment

1.24 μB/atom

Magnetic polarization, Js = μ0Ms

1.11 T (= 883.3 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.22 MJ/m3 (= -0.22 meV/cell)

Magnetic anisotropy constant, Kb-c

0.08 MJ/m3 (= 0.08 meV/cell)

Magnetic anisotropy constant, Kb-a

0.31 MJ/m3 (= 0.30 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.47

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 4c 0.750000 0.471505 0.304916 3.12 . .
2 Mn 4c 0.250000 0.528495 0.695084 3.12 . .
3 Mn 4c 0.250000 0.028495 0.804916 3.12 . .
4 Mn 4c 0.750000 0.971505 0.195084 3.12 . .
5 Co 4c 0.750000 0.840487 0.561689 0.71 . .
6 Co 4c 0.750000 0.340487 0.938311 0.71 . .
7 Co 4c 0.250000 0.159513 0.438311 0.71 . .
8 Co 4c 0.250000 0.659513 0.061689 0.71 . .
9 Ge 4c 0.750000 0.241976 0.616872 -0.08 . .
10 Ge 4c 0.250000 0.758024 0.383128 -0.08 . .
11 Ge 4c 0.750000 0.741976 0.883128 -0.08 . .
12 Ge 4c 0.250000 0.258024 0.116872 -0.08 . .
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 4c 2 Mn 4c 4.01 .
1 Mn 4c 3 Mn 4c 4.87 .
1 Mn 4c 4 Mn 4c 2.05 .
1 Mn 4c 5 Co 4c 2.29 .
1 Mn 4c 6 Co 4c 2.63 .
1 Mn 4c 7 Co 4c 3.28 .
1 Mn 4c 8 Co 4c 3.45 .
1 Mn 4c 9 Ge 4c 2.37 .
1 Mn 4c 10 Ge 4c 3.15 .
1 Mn 4c 11 Ge 4c 3.15 .
1 Mn 4c 12 Ge 4c 3.30 .
2 Mn 4c 3 Mn 4c 2.05 .
2 Mn 4c 4 Mn 4c 4.87 .
2 Mn 4c 5 Co 4c 3.28 .
2 Mn 4c 6 Co 4c 3.45 .
2 Mn 4c 7 Co 4c 2.29 .
2 Mn 4c 8 Co 4c 2.63 .
2 Mn 4c 9 Ge 4c 3.15 .
2 Mn 4c 10 Ge 4c 2.37 .
2 Mn 4c 11 Ge 4c 3.30 .
2 Mn 4c 12 Ge 4c 3.15 .
3 Mn 4c 4 Mn 4c 4.01 .
3 Mn 4c 5 Co 4c 3.45 .
3 Mn 4c 6 Co 4c 3.28 .
3 Mn 4c 7 Co 4c 2.63 .
3 Mn 4c 8 Co 4c 2.29 .
3 Mn 4c 9 Ge 4c 3.30 .
3 Mn 4c 10 Ge 4c 3.15 .
3 Mn 4c 11 Ge 4c 3.15 .
3 Mn 4c 12 Ge 4c 2.37 .
4 Mn 4c 5 Co 4c 2.63 .
4 Mn 4c 6 Co 4c 2.29 .
4 Mn 4c 7 Co 4c 3.45 .
4 Mn 4c 8 Co 4c 3.28 .
4 Mn 4c 9 Ge 4c 3.15 .
4 Mn 4c 10 Ge 4c 3.30 .
4 Mn 4c 11 Ge 4c 2.37 .
4 Mn 4c 12 Ge 4c 3.15 .
5 Co 4c 6 Co 4c 3.27 .
5 Co 4c 7 Co 4c 3.27 .
5 Co 4c 8 Co 4c 4.62 .
5 Co 4c 9 Ge 4c 1.57 .
5 Co 4c 10 Ge 4c 3.18 .
5 Co 4c 11 Ge 4c 2.30 .
5 Co 4c 12 Ge 4c 4.56 .
6 Co 4c 7 Co 4c 4.62 .
6 Co 4c 8 Co 4c 3.27 .
6 Co 4c 9 Ge 4c 2.30 .
6 Co 4c 10 Ge 4c 4.56 .
6 Co 4c 11 Ge 4c 1.57 .
6 Co 4c 12 Ge 4c 3.18 .
7 Co 4c 8 Co 4c 3.27 .
7 Co 4c 9 Ge 4c 3.18 .
7 Co 4c 10 Ge 4c 1.57 .
7 Co 4c 11 Ge 4c 4.56 .
7 Co 4c 12 Ge 4c 2.30 .
8 Co 4c 9 Ge 4c 4.56 .
8 Co 4c 10 Ge 4c 2.30 .
8 Co 4c 11 Ge 4c 3.18 .
8 Co 4c 12 Ge 4c 1.57 .
9 Ge 4c 10 Ge 4c 3.81 .
9 Ge 4c 11 Ge 4c 2.67 .
9 Ge 4c 12 Ge 4c 4.57 .
10 Ge 4c 11 Ge 4c 4.57 .
10 Ge 4c 12 Ge 4c 2.67 .
11 Ge 4c 12 Ge 4c 3.81 .
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) = (16, 10, 8) 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-21286
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