Material:

NiGeN2

ID:

MMD-3331

Explore database:

Compounds with the same formula: NiGeN2 (3 entries found)
Compounds with the same elements: Ni-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

orthorhombic

Space group number

33

Hermann-Mauguin

Pna2_1

Hall

P 2c -2n

Point group

mm2

Structure data:

Normalized formula

NiGeN2

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

5.3650

b (Å)

6.4914

c (Å)

5.1212

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

178.352

Density (g/cm3)

5.934

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

243.8 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: NiGeN2

3 entries found

Compounds with the same elements: Ni-Ge-N

5 entries found

Binary compounds in Ni-Ge system

12 entries found

Binary compounds in Ni-N system

10 entries found

Binary compounds in Ge-N system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

7.92 μB/cell

Averaged magnetic moment

0.49 μB/atom

Magnetic polarization, Js = μ0Ms

0.52 T (= 413.8 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 Ni 4a 0.993636 0.574325 0.878835 1.38 . .
2 Ni 4a 0.493636 0.425675 0.121165 1.38 . .
3 Ni 4a 0.493636 0.925675 0.378835 1.38 . .
4 Ni 4a 0.993636 0.074325 0.621165 1.38 . .
5 Ge 4a 0.998557 0.579110 0.376050 0.01 . .
6 Ge 4a 0.498557 0.420890 0.623950 0.01 . .
7 Ge 4a 0.498557 0.920890 0.876050 0.01 . .
8 Ge 4a 0.998557 0.079110 0.123950 0.01 . .
9 N 4a 0.365890 0.569645 0.385637 0.19 . .
10 N 4a 0.865890 0.430355 0.614363 0.19 . .
11 N 4a 0.865890 0.930355 0.885637 0.19 . .
12 N 4a 0.365890 0.069645 0.114363 0.19 . .
13 N 4a 0.382918 0.590250 0.860904 0.19 . .
14 N 4a 0.882918 0.409750 0.139096 0.19 . .
15 N 4a 0.882918 0.909750 0.360904 0.19 . .
16 N 4a 0.382918 0.090250 0.639096 0.19 . .
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 Ni 4a 2 Ni 4a 3.11 .
1 Ni 4a 3 Ni 4a 4.35 .
1 Ni 4a 4 Ni 4a 3.50 .
1 Ni 4a 5 Ge 4a 2.55 .
1 Ni 4a 6 Ge 4a 3.12 .
1 Ni 4a 7 Ge 4a 3.48 .
1 Ni 4a 8 Ge 4a 3.45 .
1 Ni 4a 9 N 4a 3.22 .
1 Ni 4a 10 N 4a 1.78 .
1 Ni 4a 11 N 4a 2.41 .
1 Ni 4a 12 N 4a 3.97 .
1 Ni 4a 13 N 4a 2.09 .
1 Ni 4a 14 N 4a 1.81 .
1 Ni 4a 15 N 4a 3.34 .
1 Ni 4a 16 N 4a 3.97 .
2 Ni 4a 3 Ni 4a 3.50 .
2 Ni 4a 4 Ni 4a 4.35 .
2 Ni 4a 5 Ge 4a 3.12 .
2 Ni 4a 6 Ge 4a 2.55 .
2 Ni 4a 7 Ge 4a 3.45 .
2 Ni 4a 8 Ge 4a 3.48 .
2 Ni 4a 9 N 4a 1.78 .
2 Ni 4a 10 N 4a 3.22 .
2 Ni 4a 11 N 4a 3.97 .
2 Ni 4a 12 N 4a 2.41 .
2 Ni 4a 13 N 4a 1.81 .
2 Ni 4a 14 N 4a 2.09 .
2 Ni 4a 15 N 4a 3.97 .
2 Ni 4a 16 N 4a 3.34 .
3 Ni 4a 4 Ni 4a 3.11 .
3 Ni 4a 5 Ge 4a 3.48 .
3 Ni 4a 6 Ge 4a 3.45 .
3 Ni 4a 7 Ge 4a 2.55 .
3 Ni 4a 8 Ge 4a 3.12 .
3 Ni 4a 9 N 4a 2.41 .
3 Ni 4a 10 N 4a 3.97 .
3 Ni 4a 11 N 4a 3.22 .
3 Ni 4a 12 N 4a 1.78 .
3 Ni 4a 13 N 4a 3.34 .
3 Ni 4a 14 N 4a 3.97 .
3 Ni 4a 15 N 4a 2.09 .
3 Ni 4a 16 N 4a 1.81 .
4 Ni 4a 5 Ge 4a 3.45 .
4 Ni 4a 6 Ge 4a 3.48 .
4 Ni 4a 7 Ge 4a 3.12 .
4 Ni 4a 8 Ge 4a 2.55 .
4 Ni 4a 9 N 4a 3.97 .
4 Ni 4a 10 N 4a 2.41 .
4 Ni 4a 11 N 4a 1.78 .
4 Ni 4a 12 N 4a 3.22 .
4 Ni 4a 13 N 4a 3.97 .
4 Ni 4a 14 N 4a 3.34 .
4 Ni 4a 15 N 4a 1.81 .
4 Ni 4a 16 N 4a 2.09 .
5 Ge 4a 6 Ge 4a 3.14 .
5 Ge 4a 7 Ge 4a 4.32 .
5 Ge 4a 8 Ge 4a 3.49 .
5 Ge 4a 9 N 4a 1.97 .
5 Ge 4a 10 N 4a 1.71 .
5 Ge 4a 11 N 4a 3.47 .
5 Ge 4a 12 N 4a 3.98 .
5 Ge 4a 13 N 4a 3.23 .
5 Ge 4a 14 N 4a 1.75 .
5 Ge 4a 15 N 4a 2.24 .
5 Ge 4a 16 N 4a 4.02 .
6 Ge 4a 7 Ge 4a 3.49 .
6 Ge 4a 8 Ge 4a 4.32 .
6 Ge 4a 9 N 4a 1.71 .
6 Ge 4a 10 N 4a 1.97 .
6 Ge 4a 11 N 4a 3.98 .
6 Ge 4a 12 N 4a 3.47 .
6 Ge 4a 13 N 4a 1.75 .
6 Ge 4a 14 N 4a 3.23 .
6 Ge 4a 15 N 4a 4.02 .
6 Ge 4a 16 N 4a 2.24 .
7 Ge 4a 8 Ge 4a 3.14 .
7 Ge 4a 9 N 4a 3.47 .
7 Ge 4a 10 N 4a 3.98 .
7 Ge 4a 11 N 4a 1.97 .
7 Ge 4a 12 N 4a 1.71 .
7 Ge 4a 13 N 4a 2.24 .
7 Ge 4a 14 N 4a 4.02 .
7 Ge 4a 15 N 4a 3.23 .
7 Ge 4a 16 N 4a 1.75 .
8 Ge 4a 9 N 4a 3.98 .
8 Ge 4a 10 N 4a 3.47 .
8 Ge 4a 11 N 4a 1.71 .
8 Ge 4a 12 N 4a 1.97 .
8 Ge 4a 13 N 4a 4.02 .
8 Ge 4a 14 N 4a 2.24 .
8 Ge 4a 15 N 4a 1.75 .
8 Ge 4a 16 N 4a 3.23 .
9 N 4a 10 N 4a 3.06 .
9 N 4a 11 N 4a 4.39 .
9 N 4a 12 N 4a 3.53 .
9 N 4a 13 N 4a 2.44 .
9 N 4a 14 N 4a 3.06 .
9 N 4a 15 N 4a 3.41 .
9 N 4a 16 N 4a 3.37 .
10 N 4a 11 N 4a 3.53 .
10 N 4a 12 N 4a 4.39 .
10 N 4a 13 N 4a 3.06 .
10 N 4a 14 N 4a 2.44 .
10 N 4a 15 N 4a 3.37 .
10 N 4a 16 N 4a 3.41 .
11 N 4a 12 N 4a 3.06 .
11 N 4a 13 N 4a 3.41 .
11 N 4a 14 N 4a 3.37 .
11 N 4a 15 N 4a 2.44 .
11 N 4a 16 N 4a 3.06 .
12 N 4a 13 N 4a 3.37 .
12 N 4a 14 N 4a 3.41 .
12 N 4a 15 N 4a 3.06 .
12 N 4a 16 N 4a 2.44 .
13 N 4a 14 N 4a 3.26 .
13 N 4a 15 N 4a 4.25 .
13 N 4a 16 N 4a 3.44 .
14 N 4a 15 N 4a 3.44 .
14 N 4a 16 N 4a 4.25 .
15 N 4a 16 N 4a 3.26 .
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-1245842
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