Material:

Mn12Ge4N3

ID:

MMD-2930

Explore database:

Compounds with the same formula: Mn12Ge4N3 (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

83

Hermann-Mauguin

P4/m

Hall

-P 4

Point group

4/m

Structure data:

Normalized formula

Mn12Ge4N3

The number of formula units per unit cell

1

The total number of atoms per unit cell

19

The number of inequivalent sites per unit cell

8

Structure search

MP

Lattice parameters:

a (Å)

5.2294

b (Å)

5.2294

c (Å)

7.6604

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

209.488

Density (g/cm3)

7.862

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-189.2 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Mn12Ge4N3

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

14.13 μB/cell

Averaged magnetic moment

0.74 μB/atom

Magnetic polarization, Js = μ0Ms

0.79 T (= 628.7 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 4k 0.310843 0.189088 0.500000 1.09 . .
2 Mn 4k 0.748108 0.736713 0.000000 1.13 . .
3 Mn 4k 0.689157 0.810912 0.500000 1.09 . .
4 Mn 4k 0.251892 0.263287 0.000000 1.13 . .
5 Mn 4j 0.189088 0.689157 0.500000 1.09 . .
6 Mn 4j 0.736713 0.251892 0.000000 1.13 . .
7 Mn 4j 0.810912 0.310843 0.500000 1.09 . .
8 Mn 4j 0.263287 0.748108 0.000000 1.13 . .
9 Mn 2h 0.500000 0.500000 0.248150 1.26 . .
10 Mn 2h 0.000000 0.000000 0.751458 0.76 . .
11 Mn 2g 0.000000 0.000000 0.248542 0.76 . .
12 Mn 2g 0.500000 0.500000 0.751850 1.26 . .
13 Ge 4i 0.000000 0.500000 0.234090 -0.08 . .
14 Ge 4i 0.500000 0.000000 0.765910 -0.08 . .
15 Ge 4i 0.500000 0.000000 0.234090 -0.08 . .
16 Ge 4i 0.000000 0.500000 0.765910 -0.08 . .
17 N 1b 0.000000 0.000000 0.500000 -0.08 . .
18 N 1a 0.000000 0.000000 0.000000 -0.13 . .
19 N 1d 0.500000 0.500000 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 4k 2 Mn 4k 5.05 .
1 Mn 4k 3 Mn 4k 2.80 .
1 Mn 4k 4 Mn 4k 3.86 .
1 Mn 4k 5 Mn 4j 2.69 .
1 Mn 4k 6 Mn 4j 4.44 .
1 Mn 4k 7 Mn 4j 2.69 .
1 Mn 4k 8 Mn 4j 4.48 .
1 Mn 4k 9 Mn 2h 2.71 .
1 Mn 4k 10 Mn 2h 2.71 .
1 Mn 4k 11 Mn 2g 2.71 .
1 Mn 4k 12 Mn 2g 2.71 .
1 Mn 4k 13 Ge 4i 3.07 .
1 Mn 4k 14 Ge 4i 2.47 .
1 Mn 4k 15 Ge 4i 2.47 .
1 Mn 4k 16 Ge 4i 3.07 .
1 Mn 4k 17 N 1b 1.90 .
1 Mn 4k 18 N 1a 4.28 .
1 Mn 4k 19 N 1d 1.90 .
2 Mn 4k 3 Mn 4k 3.86 .
2 Mn 4k 4 Mn 4k 3.59 .
2 Mn 4k 5 Mn 4j 4.48 .
2 Mn 4k 6 Mn 4j 2.54 .
2 Mn 4k 7 Mn 4j 4.44 .
2 Mn 4k 8 Mn 4j 2.54 .
2 Mn 4k 9 Mn 2h 2.61 .
2 Mn 4k 10 Mn 2h 2.69 .
2 Mn 4k 11 Mn 2g 2.69 .
2 Mn 4k 12 Mn 2g 2.61 .
2 Mn 4k 13 Ge 4i 2.55 .
2 Mn 4k 14 Ge 4i 2.61 .
2 Mn 4k 15 Ge 4i 2.61 .
2 Mn 4k 16 Ge 4i 2.55 .
2 Mn 4k 17 N 1b 4.28 .
2 Mn 4k 18 N 1a 1.91 .
2 Mn 4k 19 N 1d 4.23 .
3 Mn 4k 4 Mn 4k 5.05 .
3 Mn 4k 5 Mn 4j 2.69 .
3 Mn 4k 6 Mn 4j 4.48 .
3 Mn 4k 7 Mn 4j 2.69 .
3 Mn 4k 8 Mn 4j 4.44 .
3 Mn 4k 9 Mn 2h 2.71 .
3 Mn 4k 10 Mn 2h 2.71 .
3 Mn 4k 11 Mn 2g 2.71 .
3 Mn 4k 12 Mn 2g 2.71 .
3 Mn 4k 13 Ge 4i 3.07 .
3 Mn 4k 14 Ge 4i 2.47 .
3 Mn 4k 15 Ge 4i 2.47 .
3 Mn 4k 16 Ge 4i 3.07 .
3 Mn 4k 17 N 1b 1.90 .
3 Mn 4k 18 N 1a 4.28 .
3 Mn 4k 19 N 1d 1.90 .
4 Mn 4k 5 Mn 4j 4.44 .
4 Mn 4k 6 Mn 4j 2.54 .
4 Mn 4k 7 Mn 4j 4.48 .
4 Mn 4k 8 Mn 4j 2.54 .
4 Mn 4k 9 Mn 2h 2.61 .
4 Mn 4k 10 Mn 2h 2.69 .
4 Mn 4k 11 Mn 2g 2.69 .
4 Mn 4k 12 Mn 2g 2.61 .
4 Mn 4k 13 Ge 4i 2.55 .
4 Mn 4k 14 Ge 4i 2.61 .
4 Mn 4k 15 Ge 4i 2.61 .
4 Mn 4k 16 Ge 4i 2.55 .
4 Mn 4k 17 N 1b 4.28 .
4 Mn 4k 18 N 1a 1.91 .
4 Mn 4k 19 N 1d 4.23 .
5 Mn 4j 6 Mn 4j 5.05 .
5 Mn 4j 7 Mn 4j 2.80 .
5 Mn 4j 8 Mn 4j 3.86 .
5 Mn 4j 9 Mn 2h 2.71 .
5 Mn 4j 10 Mn 2h 2.71 .
5 Mn 4j 11 Mn 2g 2.71 .
5 Mn 4j 12 Mn 2g 2.71 .
5 Mn 4j 13 Ge 4i 2.47 .
5 Mn 4j 14 Ge 4i 3.07 .
5 Mn 4j 15 Ge 4i 3.07 .
5 Mn 4j 16 Ge 4i 2.47 .
5 Mn 4j 17 N 1b 1.90 .
5 Mn 4j 18 N 1a 4.28 .
5 Mn 4j 19 N 1d 1.90 .
6 Mn 4j 7 Mn 4j 3.86 .
6 Mn 4j 8 Mn 4j 3.59 .
6 Mn 4j 9 Mn 2h 2.61 .
6 Mn 4j 10 Mn 2h 2.69 .
6 Mn 4j 11 Mn 2g 2.69 .
6 Mn 4j 12 Mn 2g 2.61 .
6 Mn 4j 13 Ge 4i 2.61 .
6 Mn 4j 14 Ge 4i 2.55 .
6 Mn 4j 15 Ge 4i 2.55 .
6 Mn 4j 16 Ge 4i 2.61 .
6 Mn 4j 17 N 1b 4.28 .
6 Mn 4j 18 N 1a 1.91 .
6 Mn 4j 19 N 1d 4.23 .
7 Mn 4j 8 Mn 4j 5.05 .
7 Mn 4j 9 Mn 2h 2.71 .
7 Mn 4j 10 Mn 2h 2.71 .
7 Mn 4j 11 Mn 2g 2.71 .
7 Mn 4j 12 Mn 2g 2.71 .
7 Mn 4j 13 Ge 4i 2.47 .
7 Mn 4j 14 Ge 4i 3.07 .
7 Mn 4j 15 Ge 4i 3.07 .
7 Mn 4j 16 Ge 4i 2.47 .
7 Mn 4j 17 N 1b 1.90 .
7 Mn 4j 18 N 1a 4.28 .
7 Mn 4j 19 N 1d 1.90 .
8 Mn 4j 9 Mn 2h 2.61 .
8 Mn 4j 10 Mn 2h 2.69 .
8 Mn 4j 11 Mn 2g 2.69 .
8 Mn 4j 12 Mn 2g 2.61 .
8 Mn 4j 13 Ge 4i 2.61 .
8 Mn 4j 14 Ge 4i 2.55 .
8 Mn 4j 15 Ge 4i 2.55 .
8 Mn 4j 16 Ge 4i 2.61 .
8 Mn 4j 17 N 1b 4.28 .
8 Mn 4j 18 N 1a 1.91 .
8 Mn 4j 19 N 1d 4.23 .
9 Mn 2h 10 Mn 2h 5.31 .
9 Mn 2h 11 Mn 2g 3.70 .
9 Mn 2h 12 Mn 2g 3.80 .
9 Mn 2h 13 Ge 4i 2.62 .
9 Mn 2h 14 Ge 4i 4.53 .
9 Mn 2h 15 Ge 4i 2.62 .
9 Mn 2h 16 Ge 4i 4.53 .
9 Mn 2h 17 N 1b 4.17 .
9 Mn 2h 18 N 1a 4.16 .
9 Mn 2h 19 N 1d 1.93 .
10 Mn 2h 11 Mn 2g 3.81 .
10 Mn 2h 12 Mn 2g 3.70 .
10 Mn 2h 13 Ge 4i 4.53 .
10 Mn 2h 14 Ge 4i 2.62 .
10 Mn 2h 15 Ge 4i 4.53 .
10 Mn 2h 16 Ge 4i 2.62 .
10 Mn 2h 17 N 1b 1.93 .
10 Mn 2h 18 N 1a 1.90 .
10 Mn 2h 19 N 1d 4.17 .
11 Mn 2g 12 Mn 2g 5.31 .
11 Mn 2g 13 Ge 4i 2.62 .
11 Mn 2g 14 Ge 4i 4.53 .
11 Mn 2g 15 Ge 4i 2.62 .
11 Mn 2g 16 Ge 4i 4.53 .
11 Mn 2g 17 N 1b 1.93 .
11 Mn 2g 18 N 1a 1.90 .
11 Mn 2g 19 N 1d 4.17 .
12 Mn 2g 13 Ge 4i 4.53 .
12 Mn 2g 14 Ge 4i 2.62 .
12 Mn 2g 15 Ge 4i 4.53 .
12 Mn 2g 16 Ge 4i 2.62 .
12 Mn 2g 17 N 1b 4.17 .
12 Mn 2g 18 N 1a 4.16 .
12 Mn 2g 19 N 1d 1.93 .
13 Ge 4i 14 Ge 4i 5.15 .
13 Ge 4i 15 Ge 4i 3.70 .
13 Ge 4i 16 Ge 4i 3.59 .
13 Ge 4i 17 N 1b 3.31 .
13 Ge 4i 18 N 1a 3.17 .
13 Ge 4i 19 N 1d 3.31 .
14 Ge 4i 15 Ge 4i 3.59 .
14 Ge 4i 16 Ge 4i 3.70 .
14 Ge 4i 17 N 1b 3.31 .
14 Ge 4i 18 N 1a 3.17 .
14 Ge 4i 19 N 1d 3.31 .
15 Ge 4i 16 Ge 4i 5.15 .
15 Ge 4i 17 N 1b 3.31 .
15 Ge 4i 18 N 1a 3.17 .
15 Ge 4i 19 N 1d 3.31 .
16 Ge 4i 17 N 1b 3.31 .
16 Ge 4i 18 N 1a 3.17 .
16 Ge 4i 19 N 1d 3.31 .
17 N 1b 18 N 1a 3.83 .
17 N 1b 19 N 1d 3.70 .
18 N 1a 19 N 1d 5.32 .
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-1222504
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