Material:

Zn2NiN2

ID:

MMD-3517

Explore database:

Compounds with the same formula: Zn2NiN2 (1 entry found)
Compounds with the same elements: Zn-Ni-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

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Zn2NiN2

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)

11.4135

b (Å)

3.6027

c (Å)

7.2615

α (deg.)

90.000

β (deg.)

122.728

γ (deg.)

90.000

Volume (Å3)

251.186

Density (g/cm3)

5.752

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

220.7 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: Zn2NiN2

1 entry found

Compounds with the same elements: Zn-Ni-N

5 entries found

Binary compounds in Zn-Ni system

10 entries found

Binary compounds in Zn-N system

No entries found

Binary compounds in Ni-N system

10 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 Zn 4i 0.341444 0.000000 0.981163 0.00 . .
2 Zn 4i 0.658556 0.000000 0.018837 0.00 . .
3 Zn 4i 0.411511 0.500000 0.705463 0.00 . .
4 Zn 4i 0.588489 0.500000 0.294537 0.00 . .
5 Zn 4i 0.841444 0.500000 0.981163 0.00 . .
6 Zn 4i 0.158556 0.500000 0.018837 0.00 . .
7 Zn 4i 0.911511 0.000000 0.705463 0.00 . .
8 Zn 4i 0.088489 0.000000 0.294537 0.00 . .
9 Ni 4i 0.119492 0.500000 0.616995 0.00 . .
10 Ni 4i 0.880508 0.500000 0.383005 0.00 . .
11 Ni 4i 0.619492 0.000000 0.616995 0.00 . .
12 Ni 4i 0.380508 0.000000 0.383005 0.00 . .
13 N 4i 0.306350 0.500000 0.854288 -0.00 . .
14 N 4i 0.693650 0.500000 0.145712 -0.00 . .
15 N 4i 0.522688 0.000000 0.316748 0.00 . .
16 N 4i 0.477312 0.000000 0.683252 0.00 . .
17 N 4i 0.806350 0.000000 0.854288 -0.00 . .
18 N 4i 0.193650 0.000000 0.145712 -0.00 . .
19 N 4i 0.022688 0.500000 0.316748 0.00 . .
20 N 4i 0.977312 0.500000 0.683252 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 Zn 4i 2 Zn 4i 3.48 .
1 Zn 4i 3 Zn 4i 3.10 .
1 Zn 4i 4 Zn 4i 3.07 .
1 Zn 4i 5 Zn 4i 5.98 .
1 Zn 4i 6 Zn 4i 2.88 .
1 Zn 4i 7 Zn 4i 4.18 .
1 Zn 4i 8 Zn 4i 4.20 .
1 Zn 4i 9 Ni 4i 3.07 .
1 Zn 4i 10 Ni 4i 5.01 .
1 Zn 4i 11 Ni 4i 3.94 .
1 Zn 4i 12 Ni 4i 2.70 .
1 Zn 4i 13 N 4i 1.96 .
1 Zn 4i 14 N 4i 3.95 .
1 Zn 4i 15 N 4i 2.18 .
1 Zn 4i 16 N 4i 3.27 .
1 Zn 4i 17 N 4i 5.65 .
1 Zn 4i 18 N 4i 2.54 .
1 Zn 4i 19 N 4i 4.56 .
1 Zn 4i 20 N 4i 3.93 .
2 Zn 4i 3 Zn 4i 3.07 .
2 Zn 4i 4 Zn 4i 3.10 .
2 Zn 4i 5 Zn 4i 2.88 .
2 Zn 4i 6 Zn 4i 5.98 .
2 Zn 4i 7 Zn 4i 4.20 .
2 Zn 4i 8 Zn 4i 4.18 .
2 Zn 4i 9 Ni 4i 5.01 .
2 Zn 4i 10 Ni 4i 3.07 .
2 Zn 4i 11 Ni 4i 2.70 .
2 Zn 4i 12 Ni 4i 3.94 .
2 Zn 4i 13 N 4i 3.95 .
2 Zn 4i 14 N 4i 1.96 .
2 Zn 4i 15 N 4i 3.27 .
2 Zn 4i 16 N 4i 2.18 .
2 Zn 4i 17 N 4i 2.54 .
2 Zn 4i 18 N 4i 5.65 .
2 Zn 4i 19 N 4i 3.93 .
2 Zn 4i 20 N 4i 4.56 .
3 Zn 4i 4 Zn 4i 3.61 .
3 Zn 4i 5 Zn 4i 4.18 .
3 Zn 4i 6 Zn 4i 4.20 .
3 Zn 4i 7 Zn 4i 5.98 .
3 Zn 4i 8 Zn 4i 3.72 .
3 Zn 4i 9 Ni 4i 3.03 .
3 Zn 4i 10 Ni 4i 4.94 .
3 Zn 4i 11 Ni 4i 3.31 .
3 Zn 4i 12 Ni 4i 2.82 .
3 Zn 4i 13 N 4i 2.00 .
3 Zn 4i 14 N 4i 3.08 .
3 Zn 4i 15 N 4i 4.09 .
3 Zn 4i 16 N 4i 1.99 .
3 Zn 4i 17 N 4i 4.41 .
3 Zn 4i 18 N 4i 3.88 .
3 Zn 4i 19 N 4i 3.76 .
3 Zn 4i 20 N 4i 4.87 .
4 Zn 4i 5 Zn 4i 4.20 .
4 Zn 4i 6 Zn 4i 4.18 .
4 Zn 4i 7 Zn 4i 3.72 .
4 Zn 4i 8 Zn 4i 5.98 .
4 Zn 4i 9 Ni 4i 4.94 .
4 Zn 4i 10 Ni 4i 3.03 .
4 Zn 4i 11 Ni 4i 2.82 .
4 Zn 4i 12 Ni 4i 3.31 .
4 Zn 4i 13 N 4i 3.08 .
4 Zn 4i 14 N 4i 2.00 .
4 Zn 4i 15 N 4i 1.99 .
4 Zn 4i 16 N 4i 4.09 .
4 Zn 4i 17 N 4i 3.88 .
4 Zn 4i 18 N 4i 4.41 .
4 Zn 4i 19 N 4i 4.87 .
4 Zn 4i 20 N 4i 3.76 .
5 Zn 4i 6 Zn 4i 3.48 .
5 Zn 4i 7 Zn 4i 3.10 .
5 Zn 4i 8 Zn 4i 3.07 .
5 Zn 4i 9 Ni 4i 3.94 .
5 Zn 4i 10 Ni 4i 2.70 .
5 Zn 4i 11 Ni 4i 3.07 .
5 Zn 4i 12 Ni 4i 5.01 .
5 Zn 4i 13 N 4i 5.65 .
5 Zn 4i 14 N 4i 2.54 .
5 Zn 4i 15 N 4i 4.56 .
5 Zn 4i 16 N 4i 3.93 .
5 Zn 4i 17 N 4i 1.96 .
5 Zn 4i 18 N 4i 3.95 .
5 Zn 4i 19 N 4i 2.18 .
5 Zn 4i 20 N 4i 3.27 .
6 Zn 4i 7 Zn 4i 3.07 .
6 Zn 4i 8 Zn 4i 3.10 .
6 Zn 4i 9 Ni 4i 2.70 .
6 Zn 4i 10 Ni 4i 3.94 .
6 Zn 4i 11 Ni 4i 5.01 .
6 Zn 4i 12 Ni 4i 3.07 .
6 Zn 4i 13 N 4i 2.54 .
6 Zn 4i 14 N 4i 5.65 .
6 Zn 4i 15 N 4i 3.93 .
6 Zn 4i 16 N 4i 4.56 .
6 Zn 4i 17 N 4i 3.95 .
6 Zn 4i 18 N 4i 1.96 .
6 Zn 4i 19 N 4i 3.27 .
6 Zn 4i 20 N 4i 2.18 .
7 Zn 4i 8 Zn 4i 3.61 .
7 Zn 4i 9 Ni 4i 3.31 .
7 Zn 4i 10 Ni 4i 2.82 .
7 Zn 4i 11 Ni 4i 3.03 .
7 Zn 4i 12 Ni 4i 4.94 .
7 Zn 4i 13 N 4i 4.41 .
7 Zn 4i 14 N 4i 3.88 .
7 Zn 4i 15 N 4i 3.76 .
7 Zn 4i 16 N 4i 4.87 .
7 Zn 4i 17 N 4i 2.00 .
7 Zn 4i 18 N 4i 3.08 .
7 Zn 4i 19 N 4i 4.09 .
7 Zn 4i 20 N 4i 1.99 .
8 Zn 4i 9 Ni 4i 2.82 .
8 Zn 4i 10 Ni 4i 3.31 .
8 Zn 4i 11 Ni 4i 4.94 .
8 Zn 4i 12 Ni 4i 3.03 .
8 Zn 4i 13 N 4i 3.88 .
8 Zn 4i 14 N 4i 4.41 .
8 Zn 4i 15 N 4i 4.87 .
8 Zn 4i 16 N 4i 3.76 .
8 Zn 4i 17 N 4i 3.08 .
8 Zn 4i 18 N 4i 2.00 .
8 Zn 4i 19 N 4i 1.99 .
8 Zn 4i 20 N 4i 4.09 .
9 Ni 4i 10 Ni 4i 2.31 .
9 Ni 4i 11 Ni 4i 5.98 .
9 Ni 4i 12 Ni 4i 4.53 .
9 Ni 4i 13 N 4i 1.88 .
9 Ni 4i 14 N 4i 4.17 .
9 Ni 4i 15 N 4i 5.00 .
9 Ni 4i 16 N 4i 4.25 .
9 Ni 4i 17 N 4i 5.03 .
9 Ni 4i 18 N 4i 3.90 .
9 Ni 4i 19 N 4i 1.84 .
9 Ni 4i 20 N 4i 1.93 .
10 Ni 4i 11 Ni 4i 4.53 .
10 Ni 4i 12 Ni 4i 5.98 .
10 Ni 4i 13 N 4i 4.17 .
10 Ni 4i 14 N 4i 1.88 .
10 Ni 4i 15 N 4i 4.25 .
10 Ni 4i 16 N 4i 5.00 .
10 Ni 4i 17 N 4i 3.90 .
10 Ni 4i 18 N 4i 5.03 .
10 Ni 4i 19 N 4i 1.93 .
10 Ni 4i 20 N 4i 1.84 .
11 Ni 4i 12 Ni 4i 2.31 .
11 Ni 4i 13 N 4i 5.03 .
11 Ni 4i 14 N 4i 3.90 .
11 Ni 4i 15 N 4i 1.84 .
11 Ni 4i 16 N 4i 1.93 .
11 Ni 4i 17 N 4i 1.88 .
11 Ni 4i 18 N 4i 4.17 .
11 Ni 4i 19 N 4i 5.00 .
11 Ni 4i 20 N 4i 4.25 .
12 Ni 4i 13 N 4i 3.90 .
12 Ni 4i 14 N 4i 5.03 .
12 Ni 4i 15 N 4i 1.93 .
12 Ni 4i 16 N 4i 1.84 .
12 Ni 4i 17 N 4i 4.17 .
12 Ni 4i 18 N 4i 1.88 .
12 Ni 4i 19 N 4i 4.25 .
12 Ni 4i 20 N 4i 5.00 .
13 N 4i 14 N 4i 3.73 .
13 N 4i 15 N 4i 3.41 .
13 N 4i 16 N 4i 3.35 .
13 N 4i 17 N 4i 5.98 .
13 N 4i 18 N 4i 3.51 .
13 N 4i 19 N 4i 3.47 .
13 N 4i 20 N 4i 3.26 .
14 N 4i 15 N 4i 3.35 .
14 N 4i 16 N 4i 3.41 .
14 N 4i 17 N 4i 3.51 .
14 N 4i 18 N 4i 5.98 .
14 N 4i 19 N 4i 3.26 .
14 N 4i 20 N 4i 3.47 .
15 N 4i 16 N 4i 2.97 .
15 N 4i 17 N 4i 3.47 .
15 N 4i 18 N 4i 3.26 .
15 N 4i 19 N 4i 5.98 .
15 N 4i 20 N 4i 4.72 .
16 N 4i 17 N 4i 3.26 .
16 N 4i 18 N 4i 3.47 .
16 N 4i 19 N 4i 4.72 .
16 N 4i 20 N 4i 5.98 .
17 N 4i 18 N 4i 3.73 .
17 N 4i 19 N 4i 3.41 .
17 N 4i 20 N 4i 3.35 .
18 N 4i 19 N 4i 3.35 .
18 N 4i 20 N 4i 3.41 .
19 N 4i 20 N 4i 2.97 .
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: mvc-15400
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