Material:

Ni(GeN)2

ID:

MMD-3346

Explore database:

Compounds with the same formula: Ni(GeN)2 (1 entry 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

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

Ni(GeN)2

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

5

Structure search

MP

Lattice parameters:

a (Å)

6.7205

b (Å)

3.0696

c (Å)

12.0259

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

248.081

Density (g/cm3)

6.211

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

192.2 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: Ni(GeN)2

1 entry 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

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Ni 4c 0.250000 0.778407 0.373188 0.00 . .
2 Ni 4c 0.250000 0.278407 0.126812 0.00 . .
3 Ni 4c 0.750000 0.221593 0.626812 0.00 . .
4 Ni 4c 0.750000 0.721593 0.873188 0.00 . .
5 Ge 4c 0.250000 0.631488 0.095045 -0.00 . .
6 Ge 4c 0.250000 0.131488 0.404955 -0.00 . .
7 Ge 4c 0.750000 0.368512 0.904955 -0.00 . .
8 Ge 4c 0.750000 0.868512 0.595045 -0.00 . .
9 Ge 4c 0.250000 0.014066 0.849081 0.00 . .
10 Ge 4c 0.250000 0.514066 0.650919 0.00 . .
11 Ge 4c 0.750000 0.985934 0.150919 0.00 . .
12 Ge 4c 0.750000 0.485934 0.349081 0.00 . .
13 N 4c 0.250000 0.727132 0.532314 -0.00 . .
14 N 4c 0.250000 0.227132 0.967686 -0.00 . .
15 N 4c 0.750000 0.272868 0.467686 -0.00 . .
16 N 4c 0.750000 0.772868 0.032314 -0.00 . .
17 N 4c 0.250000 0.832879 0.217375 -0.00 . .
18 N 4c 0.250000 0.332879 0.282625 -0.00 . .
19 N 4c 0.750000 0.167121 0.782625 -0.00 . .
20 N 4c 0.750000 0.667121 0.717375 -0.00 . .
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 4c 2 Ni 4c 3.34 .
1 Ni 4c 3 Ni 4c 4.74 .
1 Ni 4c 4 Ni 4c 6.89 .
1 Ni 4c 5 Ge 4c 3.38 .
1 Ni 4c 6 Ge 4c 1.15 .
1 Ni 4c 7 Ge 4c 6.68 .
1 Ni 4c 8 Ge 4c 4.30 .
1 Ni 4c 9 Ge 4c 5.77 .
1 Ni 4c 10 Ge 4c 3.44 .
1 Ni 4c 11 Ge 4c 4.34 .
1 Ni 4c 12 Ge 4c 3.49 .
1 Ni 4c 13 N 4c 1.92 .
1 Ni 4c 14 N 4c 5.07 .
1 Ni 4c 15 N 4c 3.86 .
1 Ni 4c 16 N 4c 5.30 .
1 Ni 4c 17 N 4c 1.88 .
1 Ni 4c 18 N 4c 1.75 .
1 Ni 4c 19 N 4c 6.08 .
1 Ni 4c 20 N 4c 5.34 .
2 Ni 4c 3 Ni 4c 6.89 .
2 Ni 4c 4 Ni 4c 4.74 .
2 Ni 4c 5 Ge 4c 1.15 .
2 Ni 4c 6 Ge 4c 3.38 .
2 Ni 4c 7 Ge 4c 4.30 .
2 Ni 4c 8 Ge 4c 6.68 .
2 Ni 4c 9 Ge 4c 3.44 .
2 Ni 4c 10 Ge 4c 5.77 .
2 Ni 4c 11 Ge 4c 3.49 .
2 Ni 4c 12 Ge 4c 4.34 .
2 Ni 4c 13 N 4c 5.07 .
2 Ni 4c 14 N 4c 1.92 .
2 Ni 4c 15 N 4c 5.30 .
2 Ni 4c 16 N 4c 3.86 .
2 Ni 4c 17 N 4c 1.75 .
2 Ni 4c 18 N 4c 1.88 .
2 Ni 4c 19 N 4c 5.34 .
2 Ni 4c 20 N 4c 6.08 .
3 Ni 4c 4 Ni 4c 3.34 .
3 Ni 4c 5 Ge 4c 6.68 .
3 Ni 4c 6 Ge 4c 4.30 .
3 Ni 4c 7 Ge 4c 3.38 .
3 Ni 4c 8 Ge 4c 1.15 .
3 Ni 4c 9 Ge 4c 4.34 .
3 Ni 4c 10 Ge 4c 3.49 .
3 Ni 4c 11 Ge 4c 5.77 .
3 Ni 4c 12 Ge 4c 3.44 .
3 Ni 4c 13 N 4c 3.86 .
3 Ni 4c 14 N 4c 5.30 .
3 Ni 4c 15 N 4c 1.92 .
3 Ni 4c 16 N 4c 5.07 .
3 Ni 4c 17 N 4c 6.08 .
3 Ni 4c 18 N 4c 5.34 .
3 Ni 4c 19 N 4c 1.88 .
3 Ni 4c 20 N 4c 1.75 .
4 Ni 4c 5 Ge 4c 4.30 .
4 Ni 4c 6 Ge 4c 6.68 .
4 Ni 4c 7 Ge 4c 1.15 .
4 Ni 4c 8 Ge 4c 3.38 .
4 Ni 4c 9 Ge 4c 3.49 .
4 Ni 4c 10 Ge 4c 4.34 .
4 Ni 4c 11 Ge 4c 3.44 .
4 Ni 4c 12 Ge 4c 5.77 .
4 Ni 4c 13 N 4c 5.30 .
4 Ni 4c 14 N 4c 3.86 .
4 Ni 4c 15 N 4c 5.07 .
4 Ni 4c 16 N 4c 1.92 .
4 Ni 4c 17 N 4c 5.34 .
4 Ni 4c 18 N 4c 6.08 .
4 Ni 4c 19 N 4c 1.75 .
4 Ni 4c 20 N 4c 1.88 .
5 Ge 4c 6 Ge 4c 4.03 .
5 Ge 4c 7 Ge 4c 4.14 .
5 Ge 4c 8 Ge 4c 6.93 .
5 Ge 4c 9 Ge 4c 3.18 .
5 Ge 4c 10 Ge 4c 5.35 .
5 Ge 4c 11 Ge 4c 3.60 .
5 Ge 4c 12 Ge 4c 4.56 .
5 Ge 4c 13 N 4c 5.27 .
5 Ge 4c 14 N 4c 1.97 .
5 Ge 4c 15 N 4c 5.71 .
5 Ge 4c 16 N 4c 3.47 .
5 Ge 4c 17 N 4c 1.60 .
5 Ge 4c 18 N 4c 2.43 .
5 Ge 4c 19 N 4c 5.24 .
5 Ge 4c 20 N 4c 5.65 .
6 Ge 4c 7 Ge 4c 6.93 .
6 Ge 4c 8 Ge 4c 4.14 .
6 Ge 4c 9 Ge 4c 5.35 .
6 Ge 4c 10 Ge 4c 3.18 .
6 Ge 4c 11 Ge 4c 4.56 .
6 Ge 4c 12 Ge 4c 3.60 .
6 Ge 4c 13 N 4c 1.97 .
6 Ge 4c 14 N 4c 5.27 .
6 Ge 4c 15 N 4c 3.47 .
6 Ge 4c 16 N 4c 5.71 .
6 Ge 4c 17 N 4c 2.43 .
6 Ge 4c 18 N 4c 1.60 .
6 Ge 4c 19 N 4c 5.65 .
6 Ge 4c 20 N 4c 5.24 .
7 Ge 4c 8 Ge 4c 4.03 .
7 Ge 4c 9 Ge 4c 3.60 .
7 Ge 4c 10 Ge 4c 4.56 .
7 Ge 4c 11 Ge 4c 3.18 .
7 Ge 4c 12 Ge 4c 5.35 .
7 Ge 4c 13 N 4c 5.71 .
7 Ge 4c 14 N 4c 3.47 .
7 Ge 4c 15 N 4c 5.27 .
7 Ge 4c 16 N 4c 1.97 .
7 Ge 4c 17 N 4c 5.24 .
7 Ge 4c 18 N 4c 5.65 .
7 Ge 4c 19 N 4c 1.60 .
7 Ge 4c 20 N 4c 2.43 .
8 Ge 4c 9 Ge 4c 4.56 .
8 Ge 4c 10 Ge 4c 3.60 .
8 Ge 4c 11 Ge 4c 5.35 .
8 Ge 4c 12 Ge 4c 3.18 .
8 Ge 4c 13 N 4c 3.47 .
8 Ge 4c 14 N 4c 5.71 .
8 Ge 4c 15 N 4c 1.97 .
8 Ge 4c 16 N 4c 5.27 .
8 Ge 4c 17 N 4c 5.65 .
8 Ge 4c 18 N 4c 5.24 .
8 Ge 4c 19 N 4c 2.43 .
8 Ge 4c 20 N 4c 1.60 .
9 Ge 4c 10 Ge 4c 2.83 .
9 Ge 4c 11 Ge 4c 4.95 .
9 Ge 4c 12 Ge 4c 7.04 .
9 Ge 4c 13 N 4c 3.91 .
9 Ge 4c 14 N 4c 1.57 .
9 Ge 4c 15 N 4c 5.74 .
9 Ge 4c 16 N 4c 4.09 .
9 Ge 4c 17 N 4c 4.46 .
9 Ge 4c 18 N 4c 5.30 .
9 Ge 4c 19 N 4c 3.49 .
9 Ge 4c 20 N 4c 3.86 .
10 Ge 4c 11 Ge 4c 7.04 .
10 Ge 4c 12 Ge 4c 4.95 .
10 Ge 4c 13 N 4c 1.57 .
10 Ge 4c 14 N 4c 3.91 .
10 Ge 4c 15 N 4c 4.09 .
10 Ge 4c 16 N 4c 5.74 .
10 Ge 4c 17 N 4c 5.30 .
10 Ge 4c 18 N 4c 4.46 .
10 Ge 4c 19 N 4c 3.86 .
10 Ge 4c 20 N 4c 3.49 .
11 Ge 4c 12 Ge 4c 2.83 .
11 Ge 4c 13 N 4c 5.74 .
11 Ge 4c 14 N 4c 4.09 .
11 Ge 4c 15 N 4c 3.91 .
11 Ge 4c 16 N 4c 1.57 .
11 Ge 4c 17 N 4c 3.49 .
11 Ge 4c 18 N 4c 3.86 .
11 Ge 4c 19 N 4c 4.46 .
11 Ge 4c 20 N 4c 5.30 .
12 Ge 4c 13 N 4c 4.09 .
12 Ge 4c 14 N 4c 5.74 .
12 Ge 4c 15 N 4c 1.57 .
12 Ge 4c 16 N 4c 3.91 .
12 Ge 4c 17 N 4c 3.86 .
12 Ge 4c 18 N 4c 3.49 .
12 Ge 4c 19 N 4c 5.30 .
12 Ge 4c 20 N 4c 4.46 .
13 N 4c 14 N 4c 5.46 .
13 N 4c 15 N 4c 3.72 .
13 N 4c 16 N 4c 6.89 .
13 N 4c 17 N 4c 3.80 .
13 N 4c 18 N 4c 3.24 .
13 N 4c 19 N 4c 4.71 .
13 N 4c 20 N 4c 4.03 .
14 N 4c 15 N 4c 6.89 .
14 N 4c 16 N 4c 3.72 .
14 N 4c 17 N 4c 3.24 .
14 N 4c 18 N 4c 3.80 .
14 N 4c 19 N 4c 4.03 .
14 N 4c 20 N 4c 4.71 .
15 N 4c 16 N 4c 5.46 .
15 N 4c 17 N 4c 4.71 .
15 N 4c 18 N 4c 4.03 .
15 N 4c 19 N 4c 3.80 .
15 N 4c 20 N 4c 3.24 .
16 N 4c 17 N 4c 4.03 .
16 N 4c 18 N 4c 4.71 .
16 N 4c 19 N 4c 3.24 .
16 N 4c 20 N 4c 3.80 .
17 N 4c 18 N 4c 1.72 .
17 N 4c 19 N 4c 6.30 .
17 N 4c 20 N 4c 6.91 .
18 N 4c 19 N 4c 6.91 .
18 N 4c 20 N 4c 6.30 .
19 N 4c 20 N 4c 1.72 .
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) = (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-1246858
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