Material:

Mn2Co3Ge

ID:

MMD-2755

Explore database:

Compounds with the same formula: Mn2Co3Ge (1 entry 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

hexagonal

Space group number

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

Structure data:

Normalized formula

Mn2Co3Ge

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

3

Structure search

MP

Lattice parameters:

a (Å)

4.7974

b (Å)

4.7974

c (Å)

7.6127

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

151.735

Density (g/cm3)

7.864

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-24.1 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: Mn2Co3Ge

1 entry 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

22.27 μB/cell

Averaged magnetic moment

1.86 μB/atom

Magnetic polarization, Js = μ0Ms

1.71 T (= 1360.8 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.30 MJ/m3 (= 0.29 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.36

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 4f 0.333333 0.666667 0.065090 3.48 . .
2 Mn 4f 0.333333 0.666667 0.434910 3.48 . .
3 Mn 4f 0.666667 0.333333 0.934910 3.48 . .
4 Mn 4f 0.666667 0.333333 0.565090 3.48 . .
5 Co 6h 0.826540 0.653080 0.250000 1.45 . .
6 Co 6h 0.173460 0.346920 0.750000 1.45 . .
7 Co 6h 0.653080 0.826540 0.750000 1.45 . .
8 Co 6h 0.346920 0.173460 0.250000 1.45 . .
9 Co 6h 0.173460 0.826540 0.750000 1.45 . .
10 Co 6h 0.826540 0.173460 0.250000 1.45 . .
11 Ge 2a 0.000000 0.000000 0.000000 -0.08 . .
12 Ge 2a 0.000000 0.000000 0.500000 -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 4f 2 Mn 4f 2.82 .
1 Mn 4f 3 Mn 4f 2.94 .
1 Mn 4f 4 Mn 4f 4.71 .
1 Mn 4f 5 Co 6h 2.78 .
1 Mn 4f 6 Co 6h 2.74 .
1 Mn 4f 7 Co 6h 2.74 .
1 Mn 4f 8 Co 6h 2.78 .
1 Mn 4f 9 Co 6h 2.74 .
1 Mn 4f 10 Co 6h 2.78 .
1 Mn 4f 11 Ge 2a 2.81 .
1 Mn 4f 12 Ge 2a 4.32 .
2 Mn 4f 3 Mn 4f 4.71 .
2 Mn 4f 4 Mn 4f 2.94 .
2 Mn 4f 5 Co 6h 2.78 .
2 Mn 4f 6 Co 6h 2.74 .
2 Mn 4f 7 Co 6h 2.74 .
2 Mn 4f 8 Co 6h 2.78 .
2 Mn 4f 9 Co 6h 2.74 .
2 Mn 4f 10 Co 6h 2.78 .
2 Mn 4f 11 Ge 2a 4.32 .
2 Mn 4f 12 Ge 2a 2.81 .
3 Mn 4f 4 Mn 4f 2.82 .
3 Mn 4f 5 Co 6h 2.74 .
3 Mn 4f 6 Co 6h 2.78 .
3 Mn 4f 7 Co 6h 2.78 .
3 Mn 4f 8 Co 6h 2.74 .
3 Mn 4f 9 Co 6h 2.78 .
3 Mn 4f 10 Co 6h 2.74 .
3 Mn 4f 11 Ge 2a 2.81 .
3 Mn 4f 12 Ge 2a 4.32 .
4 Mn 4f 5 Co 6h 2.74 .
4 Mn 4f 6 Co 6h 2.78 .
4 Mn 4f 7 Co 6h 2.78 .
4 Mn 4f 8 Co 6h 2.74 .
4 Mn 4f 9 Co 6h 2.78 .
4 Mn 4f 10 Co 6h 2.74 .
4 Mn 4f 11 Ge 2a 4.32 .
4 Mn 4f 12 Ge 2a 2.81 .
5 Co 6h 6 Co 6h 4.68 .
5 Co 6h 7 Co 6h 4.07 .
5 Co 6h 8 Co 6h 2.30 .
5 Co 6h 9 Co 6h 4.07 .
5 Co 6h 10 Co 6h 2.30 .
5 Co 6h 11 Ge 2a 2.39 .
5 Co 6h 12 Ge 2a 2.39 .
6 Co 6h 7 Co 6h 2.30 .
6 Co 6h 8 Co 6h 4.07 .
6 Co 6h 9 Co 6h 2.30 .
6 Co 6h 10 Co 6h 4.07 .
6 Co 6h 11 Ge 2a 2.39 .
6 Co 6h 12 Ge 2a 2.39 .
7 Co 6h 8 Co 6h 4.68 .
7 Co 6h 9 Co 6h 2.30 .
7 Co 6h 10 Co 6h 4.07 .
7 Co 6h 11 Ge 2a 2.39 .
7 Co 6h 12 Ge 2a 2.39 .
8 Co 6h 9 Co 6h 4.07 .
8 Co 6h 10 Co 6h 2.30 .
8 Co 6h 11 Ge 2a 2.39 .
8 Co 6h 12 Ge 2a 2.39 .
9 Co 6h 10 Co 6h 4.68 .
9 Co 6h 11 Ge 2a 2.39 .
9 Co 6h 12 Ge 2a 2.39 .
10 Co 6h 11 Ge 2a 2.39 .
10 Co 6h 12 Ge 2a 2.39 .
11 Ge 2a 12 Ge 2a 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, 16, 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-22702
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