Material:

Mn3GeN

ID:

MMD-2841

Explore database:

Compounds with the same formula: Mn3GeN (1 entry found)
Compounds with the same elements: Mn-Ge-N (5 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

Mn3GeN

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)

5.2418

b (Å)

5.2418

c (Å)

8.1266

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

223.285

Density (g/cm3)

7.480

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-193.3 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: Mn3GeN

1 entry found

Compounds with the same elements: Mn-Ge-N

5 entries found

Binary compounds in Mn-Ge system

14 entries found

Binary compounds in Mn-N system

12 entries found

Binary compounds in Ge-N system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

21.28 μB/cell

Averaged magnetic moment

1.06 μB/atom

Magnetic polarization, Js = μ0Ms

1.11 T (= 883.3 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 0.186280 0.686280 0.000000 1.38 . .
2 Mn 8h 0.813720 0.313720 0.000000 1.38 . .
3 Mn 8h 0.313720 0.186280 0.000000 1.38 . .
4 Mn 8h 0.686280 0.813720 0.000000 1.38 . .
5 Mn 8h 0.000000 0.000000 0.250000 2.13 . .
6 Mn 8h 0.500000 0.500000 0.250000 2.13 . .
7 Mn 8h 0.686280 0.186280 0.500000 1.38 . .
8 Mn 8h 0.313720 0.813720 0.500000 1.38 . .
9 Mn 4a 0.813720 0.686280 0.500000 1.38 . .
10 Mn 4a 0.186280 0.313720 0.500000 1.38 . .
11 Mn 4a 0.500000 0.500000 0.750000 2.13 . .
12 Mn 4a 0.000000 0.000000 0.750000 2.13 . .
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 N 4c 0.000000 0.000000 0.000000 -0.10 . .
18 N 4c 0.500000 0.500000 0.000000 -0.10 . .
19 N 4c 0.500000 0.500000 0.500000 -0.10 . .
20 N 4c 0.000000 0.000000 0.500000 -0.10 . .
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 2.76 .
1 Mn 8h 3 Mn 8h 2.70 .
1 Mn 8h 4 Mn 8h 2.70 .
1 Mn 8h 5 Mn 8h 2.79 .
1 Mn 8h 6 Mn 8h 2.79 .
1 Mn 8h 7 Mn 8h 5.50 .
1 Mn 8h 8 Mn 8h 4.17 .
1 Mn 8h 9 Mn 4a 4.51 .
1 Mn 8h 10 Mn 4a 4.51 .
1 Mn 8h 11 Mn 4a 2.79 .
1 Mn 8h 12 Mn 4a 2.79 .
1 Mn 8h 13 Ge 4b 2.46 .
1 Mn 8h 14 Ge 4b 3.09 .
1 Mn 8h 15 Ge 4b 3.09 .
1 Mn 8h 16 Ge 4b 2.46 .
1 Mn 8h 17 N 4c 1.91 .
1 Mn 8h 18 N 4c 1.91 .
1 Mn 8h 19 N 4c 4.49 .
1 Mn 8h 20 N 4c 4.49 .
2 Mn 8h 3 Mn 8h 2.70 .
2 Mn 8h 4 Mn 8h 2.70 .
2 Mn 8h 5 Mn 8h 2.79 .
2 Mn 8h 6 Mn 8h 2.79 .
2 Mn 8h 7 Mn 8h 4.17 .
2 Mn 8h 8 Mn 8h 5.50 .
2 Mn 8h 9 Mn 4a 4.51 .
2 Mn 8h 10 Mn 4a 4.51 .
2 Mn 8h 11 Mn 4a 2.79 .
2 Mn 8h 12 Mn 4a 2.79 .
2 Mn 8h 13 Ge 4b 2.46 .
2 Mn 8h 14 Ge 4b 3.09 .
2 Mn 8h 15 Ge 4b 3.09 .
2 Mn 8h 16 Ge 4b 2.46 .
2 Mn 8h 17 N 4c 1.91 .
2 Mn 8h 18 N 4c 1.91 .
2 Mn 8h 19 N 4c 4.49 .
2 Mn 8h 20 N 4c 4.49 .
3 Mn 8h 4 Mn 8h 2.76 .
3 Mn 8h 5 Mn 8h 2.79 .
3 Mn 8h 6 Mn 8h 2.79 .
3 Mn 8h 7 Mn 8h 4.51 .
3 Mn 8h 8 Mn 8h 4.51 .
3 Mn 8h 9 Mn 4a 5.50 .
3 Mn 8h 10 Mn 4a 4.17 .
3 Mn 8h 11 Mn 4a 2.79 .
3 Mn 8h 12 Mn 4a 2.79 .
3 Mn 8h 13 Ge 4b 3.09 .
3 Mn 8h 14 Ge 4b 2.46 .
3 Mn 8h 15 Ge 4b 2.46 .
3 Mn 8h 16 Ge 4b 3.09 .
3 Mn 8h 17 N 4c 1.91 .
3 Mn 8h 18 N 4c 1.91 .
3 Mn 8h 19 N 4c 4.49 .
3 Mn 8h 20 N 4c 4.49 .
4 Mn 8h 5 Mn 8h 2.79 .
4 Mn 8h 6 Mn 8h 2.79 .
4 Mn 8h 7 Mn 8h 4.51 .
4 Mn 8h 8 Mn 8h 4.51 .
4 Mn 8h 9 Mn 4a 4.17 .
4 Mn 8h 10 Mn 4a 5.50 .
4 Mn 8h 11 Mn 4a 2.79 .
4 Mn 8h 12 Mn 4a 2.79 .
4 Mn 8h 13 Ge 4b 3.09 .
4 Mn 8h 14 Ge 4b 2.46 .
4 Mn 8h 15 Ge 4b 2.46 .
4 Mn 8h 16 Ge 4b 3.09 .
4 Mn 8h 17 N 4c 1.91 .
4 Mn 8h 18 N 4c 1.91 .
4 Mn 8h 19 N 4c 4.49 .
4 Mn 8h 20 N 4c 4.49 .
5 Mn 8h 6 Mn 8h 3.71 .
5 Mn 8h 7 Mn 8h 2.79 .
5 Mn 8h 8 Mn 8h 2.79 .
5 Mn 8h 9 Mn 4a 2.79 .
5 Mn 8h 10 Mn 4a 2.79 .
5 Mn 8h 11 Mn 4a 5.50 .
5 Mn 8h 12 Mn 4a 4.06 .
5 Mn 8h 13 Ge 4b 2.62 .
5 Mn 8h 14 Ge 4b 2.62 .
5 Mn 8h 15 Ge 4b 4.84 .
5 Mn 8h 16 Ge 4b 4.84 .
5 Mn 8h 17 N 4c 2.03 .
5 Mn 8h 18 N 4c 4.23 .
5 Mn 8h 19 N 4c 4.23 .
5 Mn 8h 20 N 4c 2.03 .
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 2.79 .
6 Mn 8h 11 Mn 4a 4.06 .
6 Mn 8h 12 Mn 4a 5.50 .
6 Mn 8h 13 Ge 4b 2.62 .
6 Mn 8h 14 Ge 4b 2.62 .
6 Mn 8h 15 Ge 4b 4.84 .
6 Mn 8h 16 Ge 4b 4.84 .
6 Mn 8h 17 N 4c 4.23 .
6 Mn 8h 18 N 4c 2.03 .
6 Mn 8h 19 N 4c 2.03 .
6 Mn 8h 20 N 4c 4.23 .
7 Mn 8h 8 Mn 8h 2.76 .
7 Mn 8h 9 Mn 4a 2.70 .
7 Mn 8h 10 Mn 4a 2.70 .
7 Mn 8h 11 Mn 4a 2.79 .
7 Mn 8h 12 Mn 4a 2.79 .
7 Mn 8h 13 Ge 4b 3.09 .
7 Mn 8h 14 Ge 4b 2.46 .
7 Mn 8h 15 Ge 4b 2.46 .
7 Mn 8h 16 Ge 4b 3.09 .
7 Mn 8h 17 N 4c 4.49 .
7 Mn 8h 18 N 4c 4.49 .
7 Mn 8h 19 N 4c 1.91 .
7 Mn 8h 20 N 4c 1.91 .
8 Mn 8h 9 Mn 4a 2.70 .
8 Mn 8h 10 Mn 4a 2.70 .
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 2.46 .
8 Mn 8h 15 Ge 4b 2.46 .
8 Mn 8h 16 Ge 4b 3.09 .
8 Mn 8h 17 N 4c 4.49 .
8 Mn 8h 18 N 4c 4.49 .
8 Mn 8h 19 N 4c 1.91 .
8 Mn 8h 20 N 4c 1.91 .
9 Mn 4a 10 Mn 4a 2.76 .
9 Mn 4a 11 Mn 4a 2.79 .
9 Mn 4a 12 Mn 4a 2.79 .
9 Mn 4a 13 Ge 4b 2.46 .
9 Mn 4a 14 Ge 4b 3.09 .
9 Mn 4a 15 Ge 4b 3.09 .
9 Mn 4a 16 Ge 4b 2.46 .
9 Mn 4a 17 N 4c 4.49 .
9 Mn 4a 18 N 4c 4.49 .
9 Mn 4a 19 N 4c 1.91 .
9 Mn 4a 20 N 4c 1.91 .
10 Mn 4a 11 Mn 4a 2.79 .
10 Mn 4a 12 Mn 4a 2.79 .
10 Mn 4a 13 Ge 4b 2.46 .
10 Mn 4a 14 Ge 4b 3.09 .
10 Mn 4a 15 Ge 4b 3.09 .
10 Mn 4a 16 Ge 4b 2.46 .
10 Mn 4a 17 N 4c 4.49 .
10 Mn 4a 18 N 4c 4.49 .
10 Mn 4a 19 N 4c 1.91 .
10 Mn 4a 20 N 4c 1.91 .
11 Mn 4a 12 Mn 4a 3.71 .
11 Mn 4a 13 Ge 4b 4.84 .
11 Mn 4a 14 Ge 4b 4.84 .
11 Mn 4a 15 Ge 4b 2.62 .
11 Mn 4a 16 Ge 4b 2.62 .
11 Mn 4a 17 N 4c 4.23 .
11 Mn 4a 18 N 4c 2.03 .
11 Mn 4a 19 N 4c 2.03 .
11 Mn 4a 20 N 4c 4.23 .
12 Mn 4a 13 Ge 4b 4.84 .
12 Mn 4a 14 Ge 4b 4.84 .
12 Mn 4a 15 Ge 4b 2.62 .
12 Mn 4a 16 Ge 4b 2.62 .
12 Mn 4a 17 N 4c 2.03 .
12 Mn 4a 18 N 4c 4.23 .
12 Mn 4a 19 N 4c 4.23 .
12 Mn 4a 20 N 4c 2.03 .
13 Ge 4b 14 Ge 4b 3.71 .
13 Ge 4b 15 Ge 4b 5.50 .
13 Ge 4b 16 Ge 4b 4.06 .
13 Ge 4b 17 N 4c 3.32 .
13 Ge 4b 18 N 4c 3.32 .
13 Ge 4b 19 N 4c 3.32 .
13 Ge 4b 20 N 4c 3.32 .
14 Ge 4b 15 Ge 4b 4.06 .
14 Ge 4b 16 Ge 4b 5.50 .
14 Ge 4b 17 N 4c 3.32 .
14 Ge 4b 18 N 4c 3.32 .
14 Ge 4b 19 N 4c 3.32 .
14 Ge 4b 20 N 4c 3.32 .
15 Ge 4b 16 Ge 4b 3.71 .
15 Ge 4b 17 N 4c 3.32 .
15 Ge 4b 18 N 4c 3.32 .
15 Ge 4b 19 N 4c 3.32 .
15 Ge 4b 20 N 4c 3.32 .
16 Ge 4b 17 N 4c 3.32 .
16 Ge 4b 18 N 4c 3.32 .
16 Ge 4b 19 N 4c 3.32 .
16 Ge 4b 20 N 4c 3.32 .
17 N 4c 18 N 4c 3.71 .
17 N 4c 19 N 4c 5.50 .
17 N 4c 20 N 4c 4.06 .
18 N 4c 19 N 4c 4.06 .
18 N 4c 20 N 4c 5.50 .
19 N 4c 20 N 4c 3.71 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-1205588
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: