Material:

Mn3GeC

ID:

MMD-3030

Explore database:

Compounds with the same formula: Mn3GeC (2 entries found)
Compounds with the same elements: Mn-Ge-C (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

tetragonal

Space group number

140

Hermann-Mauguin

I4/mcm

Hall

-I 4 2c

Point group

4/mmm

Structure data:

Normalized formula

Mn3GeC

The number of formula units per unit cell

4

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

5.2798

b (Å)

5.2798

c (Å)

8.0642

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

224.798

Density (g/cm3)

7.371

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-95.3 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: Mn3GeC

2 entries found

Compounds with the same elements: Mn-Ge-C

2 entries found

Binary compounds in Mn-Ge system

14 entries found

Binary compounds in Mn-C system

4 entries found

Binary compounds in Ge-C system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

20.52 μB/cell

Averaged magnetic moment

1.03 μB/atom

Magnetic polarization, Js = μ0Ms

1.06 T (= 843.5 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 8h 0.687143 0.812857 0.500000 1.46 . .
2 Mn 8h 0.187143 0.687143 0.500000 1.46 . .
3 Mn 8h 0.312857 0.187143 0.500000 1.46 . .
4 Mn 8h 0.500000 0.500000 0.250000 1.88 . .
5 Mn 8h 0.812857 0.312857 0.500000 1.46 . .
6 Mn 8h 0.000000 0.000000 0.250000 1.88 . .
7 Mn 8h 0.187143 0.312857 0.000000 1.46 . .
8 Mn 8h 0.687143 0.187143 0.000000 1.46 . .
9 Mn 4a 0.812857 0.687143 0.000000 1.46 . .
10 Mn 4a 0.000000 0.000000 0.750000 1.88 . .
11 Mn 4a 0.312857 0.812857 0.000000 1.46 . .
12 Mn 4a 0.500000 0.500000 0.750000 1.88 . .
13 Ge 4b 0.000000 0.500000 0.250000 -0.11 . .
14 Ge 4b 0.500000 0.000000 0.250000 -0.11 . .
15 Ge 4b 0.500000 0.000000 0.750000 -0.11 . .
16 Ge 4b 0.000000 0.500000 0.750000 -0.11 . .
17 C 4c 0.000000 0.000000 0.500000 -0.15 . .
18 C 4c 0.500000 0.500000 0.500000 -0.15 . .
19 C 4c 0.500000 0.500000 0.000000 -0.15 . .
20 C 4c 0.000000 0.000000 0.000000 -0.15 . .
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 8h 2 Mn 8h 2.72 .
1 Mn 8h 3 Mn 8h 2.79 .
1 Mn 8h 4 Mn 8h 2.79 .
1 Mn 8h 5 Mn 8h 2.72 .
1 Mn 8h 6 Mn 8h 2.79 .
1 Mn 8h 7 Mn 8h 5.50 .
1 Mn 8h 8 Mn 8h 4.49 .
1 Mn 8h 9 Mn 4a 4.14 .
1 Mn 8h 10 Mn 4a 2.79 .
1 Mn 8h 11 Mn 4a 4.49 .
1 Mn 8h 12 Mn 4a 2.79 .
1 Mn 8h 13 Ge 4b 3.09 .
1 Mn 8h 14 Ge 4b 2.45 .
1 Mn 8h 15 Ge 4b 2.45 .
1 Mn 8h 16 Ge 4b 3.09 .
1 Mn 8h 17 C 4c 1.92 .
1 Mn 8h 18 C 4c 1.92 .
1 Mn 8h 19 C 4c 4.47 .
1 Mn 8h 20 C 4c 4.47 .
2 Mn 8h 3 Mn 8h 2.72 .
2 Mn 8h 4 Mn 8h 2.79 .
2 Mn 8h 5 Mn 8h 2.79 .
2 Mn 8h 6 Mn 8h 2.79 .
2 Mn 8h 7 Mn 8h 4.49 .
2 Mn 8h 8 Mn 8h 5.50 .
2 Mn 8h 9 Mn 4a 4.49 .
2 Mn 8h 10 Mn 4a 2.79 .
2 Mn 8h 11 Mn 4a 4.14 .
2 Mn 8h 12 Mn 4a 2.79 .
2 Mn 8h 13 Ge 4b 2.45 .
2 Mn 8h 14 Ge 4b 3.09 .
2 Mn 8h 15 Ge 4b 3.09 .
2 Mn 8h 16 Ge 4b 2.45 .
2 Mn 8h 17 C 4c 1.92 .
2 Mn 8h 18 C 4c 1.92 .
2 Mn 8h 19 C 4c 4.47 .
2 Mn 8h 20 C 4c 4.47 .
3 Mn 8h 4 Mn 8h 2.79 .
3 Mn 8h 5 Mn 8h 2.72 .
3 Mn 8h 6 Mn 8h 2.79 .
3 Mn 8h 7 Mn 8h 4.14 .
3 Mn 8h 8 Mn 8h 4.49 .
3 Mn 8h 9 Mn 4a 5.50 .
3 Mn 8h 10 Mn 4a 2.79 .
3 Mn 8h 11 Mn 4a 4.49 .
3 Mn 8h 12 Mn 4a 2.79 .
3 Mn 8h 13 Ge 4b 3.09 .
3 Mn 8h 14 Ge 4b 2.45 .
3 Mn 8h 15 Ge 4b 2.45 .
3 Mn 8h 16 Ge 4b 3.09 .
3 Mn 8h 17 C 4c 1.92 .
3 Mn 8h 18 C 4c 1.92 .
3 Mn 8h 19 C 4c 4.47 .
3 Mn 8h 20 C 4c 4.47 .
4 Mn 8h 5 Mn 8h 2.79 .
4 Mn 8h 6 Mn 8h 3.73 .
4 Mn 8h 7 Mn 8h 2.79 .
4 Mn 8h 8 Mn 8h 2.79 .
4 Mn 8h 9 Mn 4a 2.79 .
4 Mn 8h 10 Mn 4a 5.50 .
4 Mn 8h 11 Mn 4a 2.79 .
4 Mn 8h 12 Mn 4a 4.03 .
4 Mn 8h 13 Ge 4b 2.64 .
4 Mn 8h 14 Ge 4b 2.64 .
4 Mn 8h 15 Ge 4b 4.82 .
4 Mn 8h 16 Ge 4b 4.82 .
4 Mn 8h 17 C 4c 4.24 .
4 Mn 8h 18 C 4c 2.02 .
4 Mn 8h 19 C 4c 2.02 .
4 Mn 8h 20 C 4c 4.24 .
5 Mn 8h 6 Mn 8h 2.79 .
5 Mn 8h 7 Mn 8h 4.49 .
5 Mn 8h 8 Mn 8h 4.14 .
5 Mn 8h 9 Mn 4a 4.49 .
5 Mn 8h 10 Mn 4a 2.79 .
5 Mn 8h 11 Mn 4a 5.50 .
5 Mn 8h 12 Mn 4a 2.79 .
5 Mn 8h 13 Ge 4b 2.45 .
5 Mn 8h 14 Ge 4b 3.09 .
5 Mn 8h 15 Ge 4b 3.09 .
5 Mn 8h 16 Ge 4b 2.45 .
5 Mn 8h 17 C 4c 1.92 .
5 Mn 8h 18 C 4c 1.92 .
5 Mn 8h 19 C 4c 4.47 .
5 Mn 8h 20 C 4c 4.47 .
6 Mn 8h 7 Mn 8h 2.79 .
6 Mn 8h 8 Mn 8h 2.79 .
6 Mn 8h 9 Mn 4a 2.79 .
6 Mn 8h 10 Mn 4a 4.03 .
6 Mn 8h 11 Mn 4a 2.79 .
6 Mn 8h 12 Mn 4a 5.50 .
6 Mn 8h 13 Ge 4b 2.64 .
6 Mn 8h 14 Ge 4b 2.64 .
6 Mn 8h 15 Ge 4b 4.82 .
6 Mn 8h 16 Ge 4b 4.82 .
6 Mn 8h 17 C 4c 2.02 .
6 Mn 8h 18 C 4c 4.24 .
6 Mn 8h 19 C 4c 4.24 .
6 Mn 8h 20 C 4c 2.02 .
7 Mn 8h 8 Mn 8h 2.72 .
7 Mn 8h 9 Mn 4a 2.79 .
7 Mn 8h 10 Mn 4a 2.79 .
7 Mn 8h 11 Mn 4a 2.72 .
7 Mn 8h 12 Mn 4a 2.79 .
7 Mn 8h 13 Ge 4b 2.45 .
7 Mn 8h 14 Ge 4b 3.09 .
7 Mn 8h 15 Ge 4b 3.09 .
7 Mn 8h 16 Ge 4b 2.45 .
7 Mn 8h 17 C 4c 4.47 .
7 Mn 8h 18 C 4c 4.47 .
7 Mn 8h 19 C 4c 1.92 .
7 Mn 8h 20 C 4c 1.92 .
8 Mn 8h 9 Mn 4a 2.72 .
8 Mn 8h 10 Mn 4a 2.79 .
8 Mn 8h 11 Mn 4a 2.79 .
8 Mn 8h 12 Mn 4a 2.79 .
8 Mn 8h 13 Ge 4b 3.09 .
8 Mn 8h 14 Ge 4b 2.45 .
8 Mn 8h 15 Ge 4b 2.45 .
8 Mn 8h 16 Ge 4b 3.09 .
8 Mn 8h 17 C 4c 4.47 .
8 Mn 8h 18 C 4c 4.47 .
8 Mn 8h 19 C 4c 1.92 .
8 Mn 8h 20 C 4c 1.92 .
9 Mn 4a 10 Mn 4a 2.79 .
9 Mn 4a 11 Mn 4a 2.72 .
9 Mn 4a 12 Mn 4a 2.79 .
9 Mn 4a 13 Ge 4b 2.45 .
9 Mn 4a 14 Ge 4b 3.09 .
9 Mn 4a 15 Ge 4b 3.09 .
9 Mn 4a 16 Ge 4b 2.45 .
9 Mn 4a 17 C 4c 4.47 .
9 Mn 4a 18 C 4c 4.47 .
9 Mn 4a 19 C 4c 1.92 .
9 Mn 4a 20 C 4c 1.92 .
10 Mn 4a 11 Mn 4a 2.79 .
10 Mn 4a 12 Mn 4a 3.73 .
10 Mn 4a 13 Ge 4b 4.82 .
10 Mn 4a 14 Ge 4b 4.82 .
10 Mn 4a 15 Ge 4b 2.64 .
10 Mn 4a 16 Ge 4b 2.64 .
10 Mn 4a 17 C 4c 2.02 .
10 Mn 4a 18 C 4c 4.24 .
10 Mn 4a 19 C 4c 4.24 .
10 Mn 4a 20 C 4c 2.02 .
11 Mn 4a 12 Mn 4a 2.79 .
11 Mn 4a 13 Ge 4b 3.09 .
11 Mn 4a 14 Ge 4b 2.45 .
11 Mn 4a 15 Ge 4b 2.45 .
11 Mn 4a 16 Ge 4b 3.09 .
11 Mn 4a 17 C 4c 4.47 .
11 Mn 4a 18 C 4c 4.47 .
11 Mn 4a 19 C 4c 1.92 .
11 Mn 4a 20 C 4c 1.92 .
12 Mn 4a 13 Ge 4b 4.82 .
12 Mn 4a 14 Ge 4b 4.82 .
12 Mn 4a 15 Ge 4b 2.64 .
12 Mn 4a 16 Ge 4b 2.64 .
12 Mn 4a 17 C 4c 4.24 .
12 Mn 4a 18 C 4c 2.02 .
12 Mn 4a 19 C 4c 2.02 .
12 Mn 4a 20 C 4c 4.24 .
13 Ge 4b 14 Ge 4b 3.73 .
13 Ge 4b 15 Ge 4b 5.50 .
13 Ge 4b 16 Ge 4b 4.03 .
13 Ge 4b 17 C 4c 3.32 .
13 Ge 4b 18 C 4c 3.32 .
13 Ge 4b 19 C 4c 3.32 .
13 Ge 4b 20 C 4c 3.32 .
14 Ge 4b 15 Ge 4b 4.03 .
14 Ge 4b 16 Ge 4b 5.50 .
14 Ge 4b 17 C 4c 3.32 .
14 Ge 4b 18 C 4c 3.32 .
14 Ge 4b 19 C 4c 3.32 .
14 Ge 4b 20 C 4c 3.32 .
15 Ge 4b 16 Ge 4b 3.73 .
15 Ge 4b 17 C 4c 3.32 .
15 Ge 4b 18 C 4c 3.32 .
15 Ge 4b 19 C 4c 3.32 .
15 Ge 4b 20 C 4c 3.32 .
16 Ge 4b 17 C 4c 3.32 .
16 Ge 4b 18 C 4c 3.32 .
16 Ge 4b 19 C 4c 3.32 .
16 Ge 4b 20 C 4c 3.32 .
17 C 4c 18 C 4c 3.73 .
17 C 4c 19 C 4c 5.50 .
17 C 4c 20 C 4c 4.03 .
18 C 4c 19 C 4c 4.03 .
18 C 4c 20 C 4c 5.50 .
19 C 4c 20 C 4c 3.73 .
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) = (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-22706
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