Material:

Zn5NiN4

ID:

MMD-3329

Explore database:

Compounds with the same formula: Zn5NiN4 (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

orthorhombic

Space group number

59

Hermann-Mauguin

Pmmn

Hall

P 2 2ab -1ab

Point group

mmm

Structure data:

Normalized formula

Zn5NiN4

The number of formula units per unit cell

2

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)

5.9240

b (Å)

8.4986

c (Å)

5.3590

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

269.800

Density (g/cm3)

5.438

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

292.2 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: Zn5NiN4

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 8g 0.711196 0.260676 0.323821 -0.00 . .
2 Zn 8g 0.711196 0.260676 0.676179 -0.00 . .
3 Zn 8g 0.711196 0.739324 0.323821 -0.00 . .
4 Zn 8g 0.711196 0.739324 0.676179 -0.00 . .
5 Zn 8g 0.288804 0.239324 0.176179 -0.00 . .
6 Zn 8g 0.288804 0.239324 0.823821 -0.00 . .
7 Zn 8g 0.288804 0.760676 0.176179 -0.00 . .
8 Zn 8g 0.288804 0.760676 0.823821 -0.00 . .
9 Zn 2a 0.223322 0.500000 0.500000 -0.00 . .
10 Zn 2a 0.776678 0.000000 0.000000 -0.00 . .
11 Ni 2b 0.121464 0.000000 0.500000 0.00 . .
12 Ni 2b 0.878536 0.500000 0.000000 0.00 . .
13 N 4e 0.945936 0.749193 0.500000 -0.00 . .
14 N 4e 0.945936 0.250807 0.500000 -0.00 . .
15 N 4e 0.054064 0.750807 0.000000 -0.00 . .
16 N 4e 0.054064 0.249193 0.000000 -0.00 . .
17 N 4f 0.433444 0.500000 0.298824 0.00 . .
18 N 4f 0.433444 0.500000 0.701176 0.00 . .
19 N 4f 0.566556 0.000000 0.201176 0.00 . .
20 N 4f 0.566556 0.000000 0.798824 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 8g 2 Zn 8g 1.89 .
1 Zn 8g 3 Zn 8g 4.07 .
1 Zn 8g 4 Zn 8g 4.48 .
1 Zn 8g 5 Zn 8g 2.63 .
1 Zn 8g 6 Zn 8g 3.67 .
1 Zn 8g 7 Zn 8g 4.99 .
1 Zn 8g 8 Zn 8g 5.61 .
1 Zn 8g 9 Zn 2a 3.66 .
1 Zn 8g 10 Zn 2a 2.84 .
1 Zn 8g 11 Ni 2b 3.42 .
1 Zn 8g 12 Ni 2b 2.85 .
1 Zn 8g 13 N 4e 4.48 .
1 Zn 8g 14 N 4e 1.68 .
1 Zn 8g 15 N 4e 4.95 .
1 Zn 8g 16 N 4e 2.67 .
1 Zn 8g 17 N 4f 2.62 .
1 Zn 8g 18 N 4f 3.31 .
1 Zn 8g 19 N 4f 2.46 .
1 Zn 8g 20 N 4f 3.48 .
2 Zn 8g 3 Zn 8g 4.48 .
2 Zn 8g 4 Zn 8g 4.07 .
2 Zn 8g 5 Zn 8g 3.67 .
2 Zn 8g 6 Zn 8g 2.63 .
2 Zn 8g 7 Zn 8g 5.61 .
2 Zn 8g 8 Zn 8g 4.99 .
2 Zn 8g 9 Zn 2a 3.66 .
2 Zn 8g 10 Zn 2a 2.84 .
2 Zn 8g 11 Ni 2b 3.42 .
2 Zn 8g 12 Ni 2b 2.85 .
2 Zn 8g 13 N 4e 4.48 .
2 Zn 8g 14 N 4e 1.68 .
2 Zn 8g 15 N 4e 4.95 .
2 Zn 8g 16 N 4e 2.67 .
2 Zn 8g 17 N 4f 3.31 .
2 Zn 8g 18 N 4f 2.62 .
2 Zn 8g 19 N 4f 3.48 .
2 Zn 8g 20 N 4f 2.46 .
3 Zn 8g 4 Zn 8g 1.89 .
3 Zn 8g 5 Zn 8g 4.99 .
3 Zn 8g 6 Zn 8g 5.61 .
3 Zn 8g 7 Zn 8g 2.63 .
3 Zn 8g 8 Zn 8g 3.67 .
3 Zn 8g 9 Zn 2a 3.66 .
3 Zn 8g 10 Zn 2a 2.84 .
3 Zn 8g 11 Ni 2b 3.42 .
3 Zn 8g 12 Ni 2b 2.85 .
3 Zn 8g 13 N 4e 1.68 .
3 Zn 8g 14 N 4e 4.48 .
3 Zn 8g 15 N 4e 2.67 .
3 Zn 8g 16 N 4e 4.95 .
3 Zn 8g 17 N 4f 2.62 .
3 Zn 8g 18 N 4f 3.31 .
3 Zn 8g 19 N 4f 2.46 .
3 Zn 8g 20 N 4f 3.48 .
4 Zn 8g 5 Zn 8g 5.61 .
4 Zn 8g 6 Zn 8g 4.99 .
4 Zn 8g 7 Zn 8g 3.67 .
4 Zn 8g 8 Zn 8g 2.63 .
4 Zn 8g 9 Zn 2a 3.66 .
4 Zn 8g 10 Zn 2a 2.84 .
4 Zn 8g 11 Ni 2b 3.42 .
4 Zn 8g 12 Ni 2b 2.85 .
4 Zn 8g 13 N 4e 1.68 .
4 Zn 8g 14 N 4e 4.48 .
4 Zn 8g 15 N 4e 2.67 .
4 Zn 8g 16 N 4e 4.95 .
4 Zn 8g 17 N 4f 3.31 .
4 Zn 8g 18 N 4f 2.62 .
4 Zn 8g 19 N 4f 3.48 .
4 Zn 8g 20 N 4f 2.46 .
5 Zn 8g 6 Zn 8g 1.89 .
5 Zn 8g 7 Zn 8g 4.07 .
5 Zn 8g 8 Zn 8g 4.48 .
5 Zn 8g 9 Zn 2a 2.84 .
5 Zn 8g 10 Zn 2a 3.66 .
5 Zn 8g 11 Ni 2b 2.85 .
5 Zn 8g 12 Ni 2b 3.42 .
5 Zn 8g 13 N 4e 4.95 .
5 Zn 8g 14 N 4e 2.67 .
5 Zn 8g 15 N 4e 4.48 .
5 Zn 8g 16 N 4e 1.68 .
5 Zn 8g 17 N 4f 2.46 .
5 Zn 8g 18 N 4f 3.48 .
5 Zn 8g 19 N 4f 2.62 .
5 Zn 8g 20 N 4f 3.31 .
6 Zn 8g 7 Zn 8g 4.48 .
6 Zn 8g 8 Zn 8g 4.07 .
6 Zn 8g 9 Zn 2a 2.84 .
6 Zn 8g 10 Zn 2a 3.66 .
6 Zn 8g 11 Ni 2b 2.85 .
6 Zn 8g 12 Ni 2b 3.42 .
6 Zn 8g 13 N 4e 4.95 .
6 Zn 8g 14 N 4e 2.67 .
6 Zn 8g 15 N 4e 4.48 .
6 Zn 8g 16 N 4e 1.68 .
6 Zn 8g 17 N 4f 3.48 .
6 Zn 8g 18 N 4f 2.46 .
6 Zn 8g 19 N 4f 3.31 .
6 Zn 8g 20 N 4f 2.62 .
7 Zn 8g 8 Zn 8g 1.89 .
7 Zn 8g 9 Zn 2a 2.84 .
7 Zn 8g 10 Zn 2a 3.66 .
7 Zn 8g 11 Ni 2b 2.85 .
7 Zn 8g 12 Ni 2b 3.42 .
7 Zn 8g 13 N 4e 2.67 .
7 Zn 8g 14 N 4e 4.95 .
7 Zn 8g 15 N 4e 1.68 .
7 Zn 8g 16 N 4e 4.48 .
7 Zn 8g 17 N 4f 2.46 .
7 Zn 8g 18 N 4f 3.48 .
7 Zn 8g 19 N 4f 2.62 .
7 Zn 8g 20 N 4f 3.31 .
8 Zn 8g 9 Zn 2a 2.84 .
8 Zn 8g 10 Zn 2a 3.66 .
8 Zn 8g 11 Ni 2b 2.85 .
8 Zn 8g 12 Ni 2b 3.42 .
8 Zn 8g 13 N 4e 2.67 .
8 Zn 8g 14 N 4e 4.95 .
8 Zn 8g 15 N 4e 1.68 .
8 Zn 8g 16 N 4e 4.48 .
8 Zn 8g 17 N 4f 3.48 .
8 Zn 8g 18 N 4f 2.46 .
8 Zn 8g 19 N 4f 3.31 .
8 Zn 8g 20 N 4f 2.62 .
9 Zn 2a 10 Zn 2a 5.68 .
9 Zn 2a 11 Ni 2b 4.29 .
9 Zn 2a 12 Ni 2b 3.37 .
9 Zn 2a 13 N 4e 2.68 .
9 Zn 2a 14 N 4e 2.68 .
9 Zn 2a 15 N 4e 3.57 .
9 Zn 2a 16 N 4e 3.57 .
9 Zn 2a 17 N 4f 1.65 .
9 Zn 2a 18 N 4f 1.65 .
9 Zn 2a 19 N 4f 4.98 .
9 Zn 2a 20 N 4f 4.98 .
10 Zn 2a 11 Ni 2b 3.37 .
10 Zn 2a 12 Ni 2b 4.29 .
10 Zn 2a 13 N 4e 3.57 .
10 Zn 2a 14 N 4e 3.57 .
10 Zn 2a 15 N 4e 2.68 .
10 Zn 2a 16 N 4e 2.68 .
10 Zn 2a 17 N 4f 4.98 .
10 Zn 2a 18 N 4f 4.98 .
10 Zn 2a 19 N 4f 1.65 .
10 Zn 2a 20 N 4f 1.65 .
11 Ni 2b 12 Ni 2b 5.23 .
11 Ni 2b 13 N 4e 2.37 .
11 Ni 2b 14 N 4e 2.37 .
11 Ni 2b 15 N 4e 3.44 .
11 Ni 2b 16 N 4e 3.44 .
11 Ni 2b 17 N 4f 4.76 .
11 Ni 2b 18 N 4f 4.76 .
11 Ni 2b 19 N 4f 3.08 .
11 Ni 2b 20 N 4f 3.08 .
12 Ni 2b 13 N 4e 3.44 .
12 Ni 2b 14 N 4e 3.44 .
12 Ni 2b 15 N 4e 2.37 .
12 Ni 2b 16 N 4e 2.37 .
12 Ni 2b 17 N 4f 3.08 .
12 Ni 2b 18 N 4f 3.08 .
12 Ni 2b 19 N 4f 4.76 .
12 Ni 2b 20 N 4f 4.76 .
13 N 4e 14 N 4e 4.24 .
13 N 4e 15 N 4e 2.76 .
13 N 4e 16 N 4e 5.06 .
13 N 4e 17 N 4f 3.74 .
13 N 4e 18 N 4f 3.74 .
13 N 4e 19 N 4f 3.49 .
13 N 4e 20 N 4f 3.49 .
14 N 4e 15 N 4e 5.06 .
14 N 4e 16 N 4e 2.76 .
14 N 4e 17 N 4f 3.74 .
14 N 4e 18 N 4f 3.74 .
14 N 4e 19 N 4f 3.49 .
14 N 4e 20 N 4f 3.49 .
15 N 4e 16 N 4e 4.24 .
15 N 4e 17 N 4f 3.49 .
15 N 4e 18 N 4f 3.49 .
15 N 4e 19 N 4f 3.74 .
15 N 4e 20 N 4f 3.74 .
16 N 4e 17 N 4f 3.49 .
16 N 4e 18 N 4f 3.49 .
16 N 4e 19 N 4f 3.74 .
16 N 4e 20 N 4f 3.74 .
17 N 4f 18 N 4f 2.16 .
17 N 4f 19 N 4f 4.35 .
17 N 4f 20 N 4f 5.09 .
18 N 4f 19 N 4f 5.09 .
18 N 4f 20 N 4f 4.35 .
19 N 4f 20 N 4f 2.16 .
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-1245758
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