Material:

Zr(NiN)4

ID:

MMD-3338

Explore database:

Compounds with the same formula: Zr(NiN)4 (1 entry found)
Compounds with the same elements: Zr-Ni-N (2 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

triclinic

Space group number

2

Hermann-Mauguin

P-1

Hall

-P 1

Point group

-1

Structure data:

Normalized formula

Zr(NiN)4

The number of formula units per unit cell

2

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

9

Structure search

MP

Lattice parameters:

a (Å)

5.4624

b (Å)

5.6090

c (Å)

7.4531

α (deg.)

97.575

β (deg.)

99.237

γ (deg.)

117.524

Volume (Å3)

194.265

Density (g/cm3)

6.531

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-64.9 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: Zr(NiN)4

1 entry found

Compounds with the same elements: Zr-Ni-N

2 entries found

Binary compounds in Zr-Ni system

13 entries found

Binary compounds in Zr-N system

17 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 Zr 2i 0.308740 0.546626 0.806210 -0.00 . .
2 Zr 2i 0.691260 0.453374 0.193790 -0.00 . .
3 Ni 2i 0.537716 0.880443 0.216276 -0.00 . .
4 Ni 2i 0.462284 0.119557 0.783724 -0.00 . .
5 Ni 2i 0.885991 0.088388 0.915342 -0.00 . .
6 Ni 2i 0.114009 0.911612 0.084658 -0.00 . .
7 Ni 2i 0.761774 0.034907 0.553240 0.00 . .
8 Ni 2i 0.238226 0.965093 0.446760 0.00 . .
9 Ni 2i 0.783927 0.566929 0.616662 0.00 . .
10 Ni 2i 0.216073 0.433071 0.383338 0.00 . .
11 N 2i 0.376680 0.325939 0.588503 0.00 . .
12 N 2i 0.623320 0.674061 0.411497 0.00 . .
13 N 2i 0.710222 0.801892 0.029363 -0.00 . .
14 N 2i 0.289778 0.198108 0.970637 -0.00 . .
15 N 2i 0.849150 0.312121 0.765080 -0.00 . .
16 N 2i 0.150850 0.687879 0.234920 -0.00 . .
17 N 2i 0.831218 0.222845 0.363283 0.00 . .
18 N 2i 0.168782 0.777155 0.636717 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 Zr 2i 2 Zr 2i 3.53 .
1 Zr 2i 3 Ni 2i 3.08 .
1 Zr 2i 4 Ni 2i 2.88 .
1 Zr 2i 5 Ni 2i 2.88 .
1 Zr 2i 6 Ni 2i 3.35 .
1 Zr 2i 7 Ni 2i 3.09 .
1 Zr 2i 8 Ni 2i 3.76 .
1 Zr 2i 9 Ni 2i 3.04 .
1 Zr 2i 10 Ni 2i 3.04 .
1 Zr 2i 11 N 2i 2.10 .
1 Zr 2i 12 N 2i 3.63 .
1 Zr 2i 13 N 2i 2.22 .
1 Zr 2i 14 N 2i 2.41 .
1 Zr 2i 15 N 2i 2.17 .
1 Zr 2i 16 N 2i 3.53 .
1 Zr 2i 17 N 2i 3.50 .
1 Zr 2i 18 N 2i 2.21 .
2 Zr 2i 3 Ni 2i 2.88 .
2 Zr 2i 4 Ni 2i 3.08 .
2 Zr 2i 5 Ni 2i 3.35 .
2 Zr 2i 6 Ni 2i 2.88 .
2 Zr 2i 7 Ni 2i 3.76 .
2 Zr 2i 8 Ni 2i 3.09 .
2 Zr 2i 9 Ni 2i 3.04 .
2 Zr 2i 10 Ni 2i 3.04 .
2 Zr 2i 11 N 2i 3.63 .
2 Zr 2i 12 N 2i 2.10 .
2 Zr 2i 13 N 2i 2.41 .
2 Zr 2i 14 N 2i 2.22 .
2 Zr 2i 15 N 2i 3.53 .
2 Zr 2i 16 N 2i 2.17 .
2 Zr 2i 17 N 2i 2.21 .
2 Zr 2i 18 N 2i 3.50 .
3 Ni 2i 4 Ni 2i 3.69 .
3 Ni 2i 5 Ni 2i 3.17 .
3 Ni 2i 6 Ni 2i 2.46 .
3 Ni 2i 7 Ni 2i 2.45 .
3 Ni 2i 8 Ni 2i 2.69 .
3 Ni 2i 9 Ni 2i 4.01 .
3 Ni 2i 10 Ni 2i 2.90 .
3 Ni 2i 11 N 2i 3.96 .
3 Ni 2i 12 N 2i 2.10 .
3 Ni 2i 13 N 2i 1.91 .
3 Ni 2i 14 N 2i 3.26 .
3 Ni 2i 15 N 2i 4.10 .
3 Ni 2i 16 N 2i 1.92 .
3 Ni 2i 17 N 2i 1.87 .
3 Ni 2i 18 N 2i 3.96 .
4 Ni 2i 5 Ni 2i 2.46 .
4 Ni 2i 6 Ni 2i 3.17 .
4 Ni 2i 7 Ni 2i 2.69 .
4 Ni 2i 8 Ni 2i 2.45 .
4 Ni 2i 9 Ni 2i 2.90 .
4 Ni 2i 10 Ni 2i 4.01 .
4 Ni 2i 11 N 2i 2.10 .
4 Ni 2i 12 N 2i 3.96 .
4 Ni 2i 13 N 2i 3.26 .
4 Ni 2i 14 N 2i 1.91 .
4 Ni 2i 15 N 2i 1.92 .
4 Ni 2i 16 N 2i 4.10 .
4 Ni 2i 17 N 2i 3.96 .
4 Ni 2i 18 N 2i 1.87 .
5 Ni 2i 6 Ni 2i 2.26 .
5 Ni 2i 7 Ni 2i 2.62 .
5 Ni 2i 8 Ni 2i 4.28 .
5 Ni 2i 9 Ni 2i 3.19 .
5 Ni 2i 10 Ni 2i 3.48 .
5 Ni 2i 11 N 2i 3.81 .
5 Ni 2i 12 N 2i 3.80 .
5 Ni 2i 13 N 2i 1.85 .
5 Ni 2i 14 N 2i 1.95 .
5 Ni 2i 15 N 2i 1.84 .
5 Ni 2i 16 N 2i 3.37 .
5 Ni 2i 17 N 2i 3.42 .
5 Ni 2i 18 N 2i 3.51 .
6 Ni 2i 7 Ni 2i 4.28 .
6 Ni 2i 8 Ni 2i 2.62 .
6 Ni 2i 9 Ni 2i 3.48 .
6 Ni 2i 10 Ni 2i 3.19 .
6 Ni 2i 11 N 2i 3.80 .
6 Ni 2i 12 N 2i 3.81 .
6 Ni 2i 13 N 2i 1.95 .
6 Ni 2i 14 N 2i 1.85 .
6 Ni 2i 15 N 2i 3.37 .
6 Ni 2i 16 N 2i 1.84 .
6 Ni 2i 17 N 2i 3.51 .
6 Ni 2i 18 N 2i 3.42 .
7 Ni 2i 8 Ni 2i 2.67 .
7 Ni 2i 9 Ni 2i 2.78 .
7 Ni 2i 10 Ni 2i 3.06 .
7 Ni 2i 11 N 2i 2.92 .
7 Ni 2i 12 N 2i 1.88 .
7 Ni 2i 13 N 2i 3.87 .
7 Ni 2i 14 N 2i 3.57 .
7 Ni 2i 15 N 2i 1.89 .
7 Ni 2i 16 N 2i 3.28 .
7 Ni 2i 17 N 2i 1.86 .
7 Ni 2i 18 N 2i 3.09 .
8 Ni 2i 9 Ni 2i 3.06 .
8 Ni 2i 10 Ni 2i 2.78 .
8 Ni 2i 11 N 2i 1.88 .
8 Ni 2i 12 N 2i 2.92 .
8 Ni 2i 13 N 2i 3.57 .
8 Ni 2i 14 N 2i 3.87 .
8 Ni 2i 15 N 2i 3.28 .
8 Ni 2i 16 N 2i 1.89 .
8 Ni 2i 17 N 2i 3.09 .
8 Ni 2i 18 N 2i 1.86 .
9 Ni 2i 10 Ni 2i 3.00 .
9 Ni 2i 11 N 2i 1.95 .
9 Ni 2i 12 N 2i 1.94 .
9 Ni 2i 13 N 2i 3.34 .
9 Ni 2i 14 N 2i 3.64 .
9 Ni 2i 15 N 2i 2.04 .
9 Ni 2i 16 N 2i 3.70 .
9 Ni 2i 17 N 2i 2.65 .
9 Ni 2i 18 N 2i 1.84 .
10 Ni 2i 11 N 2i 1.94 .
10 Ni 2i 12 N 2i 1.95 .
10 Ni 2i 13 N 2i 3.64 .
10 Ni 2i 14 N 2i 3.34 .
10 Ni 2i 15 N 2i 3.70 .
10 Ni 2i 16 N 2i 2.04 .
10 Ni 2i 17 N 2i 1.84 .
10 Ni 2i 18 N 2i 2.65 .
11 N 2i 12 N 2i 2.49 .
11 N 2i 13 N 2i 3.54 .
11 N 2i 14 N 2i 3.08 .
11 N 2i 15 N 2i 2.74 .
11 N 2i 16 N 2i 3.70 .
11 N 2i 17 N 2i 2.93 .
11 N 2i 18 N 2i 2.84 .
12 N 2i 13 N 2i 3.08 .
12 N 2i 14 N 2i 3.54 .
12 N 2i 15 N 2i 3.70 .
12 N 2i 16 N 2i 2.74 .
12 N 2i 17 N 2i 2.84 .
12 N 2i 18 N 2i 2.93 .
13 N 2i 14 N 2i 3.01 .
13 N 2i 15 N 2i 3.55 .
13 N 2i 16 N 2i 3.01 .
13 N 2i 17 N 2i 2.95 .
13 N 2i 18 N 2i 3.75 .
14 N 2i 15 N 2i 3.01 .
14 N 2i 16 N 2i 3.55 .
14 N 2i 17 N 2i 3.75 .
14 N 2i 18 N 2i 2.95 .
15 N 2i 16 N 2i 3.52 .
15 N 2i 17 N 2i 2.95 .
15 N 2i 18 N 2i 2.78 .
16 N 2i 17 N 2i 2.78 .
16 N 2i 18 N 2i 2.95 .
17 N 2i 18 N 2i 3.01 .
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-1246335
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