Material:

MnGe2

ID:

MMD-910

Explore database:

Compounds with the same formula: MnGe2 (1 entry found)
Compounds with the same elements: Mn-Ge (14 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

tetragonal

Space group number

140

Hermann-Mauguin

I4/mcm

Hall

-I 4 2c

Point group

4/mmm

Structure data:

Normalized formula

MnGe2

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

2

Structure search

MP

Lattice parameters:

a (Å)

5.9617

b (Å)

5.9617

c (Å)

4.8518

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

172.442

Density (g/cm3)

7.712

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-23.8 meV/atom

Formation energy above hull

44.1 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: MnGe2

1 entry found

Compounds with the same elements: Mn-Ge

14 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

5.52 μB/cell

Averaged magnetic moment

0.46 μB/atom

Magnetic polarization, Js = μ0Ms

0.37 T (= 294.4 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.17 MJ/m3 (= -0.19 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

1.24

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 4a 0.000000 0.000000 0.750000 1.53 . .
2 Mn 4a 0.000000 0.000000 0.250000 1.53 . .
3 Mn 4a 0.500000 0.500000 0.250000 1.53 . .
4 Mn 4a 0.500000 0.500000 0.750000 1.53 . .
5 Ge 8h 0.155419 0.655419 0.000000 -0.06 . .
6 Ge 8h 0.844581 0.655419 0.500000 -0.06 . .
7 Ge 8h 0.155419 0.344581 0.500000 -0.06 . .
8 Ge 8h 0.844581 0.344581 0.000000 -0.06 . .
9 Ge 8h 0.655419 0.155419 0.500000 -0.06 . .
10 Ge 8h 0.344581 0.155419 0.000000 -0.06 . .
11 Ge 8h 0.655419 0.844581 0.000000 -0.06 . .
12 Ge 8h 0.344581 0.844581 0.500000 -0.06 . .
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 4a 2 Mn 4a 2.43 .
1 Mn 4a 3 Mn 4a 4.86 .
1 Mn 4a 4 Mn 4a 4.22 .
1 Mn 4a 5 Ge 8h 2.56 .
1 Mn 4a 6 Ge 8h 2.56 .
1 Mn 4a 7 Ge 8h 2.56 .
1 Mn 4a 8 Ge 8h 2.56 .
1 Mn 4a 9 Ge 8h 2.56 .
1 Mn 4a 10 Ge 8h 2.56 .
1 Mn 4a 11 Ge 8h 2.56 .
1 Mn 4a 12 Ge 8h 2.56 .
2 Mn 4a 3 Mn 4a 4.22 .
2 Mn 4a 4 Mn 4a 4.86 .
2 Mn 4a 5 Ge 8h 2.56 .
2 Mn 4a 6 Ge 8h 2.56 .
2 Mn 4a 7 Ge 8h 2.56 .
2 Mn 4a 8 Ge 8h 2.56 .
2 Mn 4a 9 Ge 8h 2.56 .
2 Mn 4a 10 Ge 8h 2.56 .
2 Mn 4a 11 Ge 8h 2.56 .
2 Mn 4a 12 Ge 8h 2.56 .
3 Mn 4a 4 Mn 4a 2.43 .
3 Mn 4a 5 Ge 8h 2.56 .
3 Mn 4a 6 Ge 8h 2.56 .
3 Mn 4a 7 Ge 8h 2.56 .
3 Mn 4a 8 Ge 8h 2.56 .
3 Mn 4a 9 Ge 8h 2.56 .
3 Mn 4a 10 Ge 8h 2.56 .
3 Mn 4a 11 Ge 8h 2.56 .
3 Mn 4a 12 Ge 8h 2.56 .
4 Mn 4a 5 Ge 8h 2.56 .
4 Mn 4a 6 Ge 8h 2.56 .
4 Mn 4a 7 Ge 8h 2.56 .
4 Mn 4a 8 Ge 8h 2.56 .
4 Mn 4a 9 Ge 8h 2.56 .
4 Mn 4a 10 Ge 8h 2.56 .
4 Mn 4a 11 Ge 8h 2.56 .
4 Mn 4a 12 Ge 8h 2.56 .
5 Ge 8h 6 Ge 8h 3.05 .
5 Ge 8h 7 Ge 8h 3.05 .
5 Ge 8h 8 Ge 8h 2.62 .
5 Ge 8h 9 Ge 8h 4.86 .
5 Ge 8h 10 Ge 8h 3.19 .
5 Ge 8h 11 Ge 8h 3.19 .
5 Ge 8h 12 Ge 8h 2.90 .
6 Ge 8h 7 Ge 8h 2.62 .
6 Ge 8h 8 Ge 8h 3.05 .
6 Ge 8h 9 Ge 8h 3.19 .
6 Ge 8h 10 Ge 8h 4.86 .
6 Ge 8h 11 Ge 8h 2.90 .
6 Ge 8h 12 Ge 8h 3.19 .
7 Ge 8h 8 Ge 8h 3.05 .
7 Ge 8h 9 Ge 8h 3.19 .
7 Ge 8h 10 Ge 8h 2.90 .
7 Ge 8h 11 Ge 8h 4.86 .
7 Ge 8h 12 Ge 8h 3.19 .
8 Ge 8h 9 Ge 8h 2.90 .
8 Ge 8h 10 Ge 8h 3.19 .
8 Ge 8h 11 Ge 8h 3.19 .
8 Ge 8h 12 Ge 8h 4.86 .
9 Ge 8h 10 Ge 8h 3.05 .
9 Ge 8h 11 Ge 8h 3.05 .
9 Ge 8h 12 Ge 8h 2.62 .
10 Ge 8h 11 Ge 8h 2.62 .
10 Ge 8h 12 Ge 8h 3.05 .
11 Ge 8h 12 Ge 8h 3.05 .
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) = (10, 10, 12) 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-1094140
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