Material:

Zr3N4

ID:

MMD-1691

Explore database:

Compounds with the same formula: Zr3N4 (4 entries found)
Compounds with the same elements: Zr-N (17 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

trigonal

Space group number

166

Hermann-Mauguin

R-3m

Hall

-R 3 2"

Point group

-3m

Structure data:

Normalized formula

Zr3N4

The number of formula units per unit cell

3

The total number of atoms per unit cell

21

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

3.4653

b (Å)

3.4653

c (Å)

25.4771

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

264.945

Density (g/cm3)

6.199

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-1498.7 meV/atom

Formation energy above hull

48.1 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Zr3N4

4 entries found

Compounds with the same elements: Zr-N

17 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 6c 0.333333 0.666667 0.444370 0.00 . .
2 Zr 6c 0.666667 0.333333 0.555630 0.00 . .
3 Zr 6c 0.666667 0.333333 0.333333 0.00 . .
4 Zr 6c 0.000000 0.000000 0.777704 0.00 . .
5 Zr 6c 0.333333 0.666667 0.888963 0.00 . .
6 Zr 6c 0.333333 0.666667 0.666667 0.00 . .
7 Zr 3a 0.666667 0.333333 0.111037 0.00 . .
8 Zr 3a 0.000000 0.000000 0.222296 0.00 . .
9 Zr 3a 0.000000 0.000000 0.000000 0.00 . .
10 N 6c 0.000000 0.000000 0.378258 -0.00 . .
11 N 6c 0.666667 0.333333 0.465469 -0.00 . .
12 N 6c 0.333333 0.666667 0.534531 -0.00 . .
13 N 6c 0.000000 0.000000 0.621742 -0.00 . .
14 N 6c 0.666667 0.333333 0.711591 -0.00 . .
15 N 6c 0.333333 0.666667 0.798802 -0.00 . .
16 N 6c 0.000000 0.000000 0.867864 -0.00 . .
17 N 6c 0.666667 0.333333 0.955076 -0.00 . .
18 N 6c 0.333333 0.666667 0.044924 -0.00 . .
19 N 6c 0.000000 0.000000 0.132136 -0.00 . .
20 N 6c 0.666667 0.333333 0.201198 -0.00 . .
21 N 6c 0.333333 0.666667 0.288409 -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 6c 2 Zr 6c 3.47 .
1 Zr 6c 3 Zr 6c 3.46 .
1 Zr 6c 4 Zr 6c 8.72 .
1 Zr 6c 5 Zr 6c 11.33 .
1 Zr 6c 6 Zr 6c 5.66 .
1 Zr 6c 7 Zr 3a 8.72 .
1 Zr 6c 8 Zr 3a 6.00 .
1 Zr 6c 9 Zr 3a 11.50 .
1 Zr 6c 10 N 6c 2.62 .
1 Zr 6c 11 N 6c 2.07 .
1 Zr 6c 12 N 6c 2.30 .
1 Zr 6c 13 N 6c 4.94 .
1 Zr 6c 14 N 6c 7.10 .
1 Zr 6c 15 N 6c 9.03 .
1 Zr 6c 16 N 6c 10.97 .
1 Zr 6c 17 N 6c 12.63 .
1 Zr 6c 18 N 6c 10.18 .
1 Zr 6c 19 N 6c 8.20 .
1 Zr 6c 20 N 6c 6.51 .
1 Zr 6c 21 N 6c 3.97 .
2 Zr 6c 3 Zr 6c 5.66 .
2 Zr 6c 4 Zr 6c 6.00 .
2 Zr 6c 5 Zr 6c 8.72 .
2 Zr 6c 6 Zr 6c 3.46 .
2 Zr 6c 7 Zr 3a 11.33 .
2 Zr 6c 8 Zr 3a 8.72 .
2 Zr 6c 9 Zr 3a 11.50 .
2 Zr 6c 10 N 6c 4.94 .
2 Zr 6c 11 N 6c 2.30 .
2 Zr 6c 12 N 6c 2.07 .
2 Zr 6c 13 N 6c 2.62 .
2 Zr 6c 14 N 6c 3.97 .
2 Zr 6c 15 N 6c 6.51 .
2 Zr 6c 16 N 6c 8.20 .
2 Zr 6c 17 N 6c 10.18 .
2 Zr 6c 18 N 6c 12.63 .
2 Zr 6c 19 N 6c 10.97 .
2 Zr 6c 20 N 6c 9.03 .
2 Zr 6c 21 N 6c 7.10 .
3 Zr 6c 4 Zr 6c 11.50 .
3 Zr 6c 5 Zr 6c 11.50 .
3 Zr 6c 6 Zr 6c 8.72 .
3 Zr 6c 7 Zr 3a 5.66 .
3 Zr 6c 8 Zr 3a 3.46 .
3 Zr 6c 9 Zr 3a 8.72 .
3 Zr 6c 10 N 6c 2.30 .
3 Zr 6c 11 N 6c 3.37 .
3 Zr 6c 12 N 6c 5.50 .
3 Zr 6c 13 N 6c 7.62 .
3 Zr 6c 14 N 6c 9.64 .
3 Zr 6c 15 N 6c 12.03 .
3 Zr 6c 16 N 6c 12.03 .
3 Zr 6c 17 N 6c 9.64 .
3 Zr 6c 18 N 6c 7.62 .
3 Zr 6c 19 N 6c 5.50 .
3 Zr 6c 20 N 6c 3.37 .
3 Zr 6c 21 N 6c 2.30 .
4 Zr 6c 5 Zr 6c 3.47 .
4 Zr 6c 6 Zr 6c 3.46 .
4 Zr 6c 7 Zr 3a 8.72 .
4 Zr 6c 8 Zr 3a 11.33 .
4 Zr 6c 9 Zr 3a 5.66 .
4 Zr 6c 10 N 6c 10.18 .
4 Zr 6c 11 N 6c 8.20 .
4 Zr 6c 12 N 6c 6.51 .
4 Zr 6c 13 N 6c 3.97 .
4 Zr 6c 14 N 6c 2.62 .
4 Zr 6c 15 N 6c 2.07 .
4 Zr 6c 16 N 6c 2.30 .
4 Zr 6c 17 N 6c 4.94 .
4 Zr 6c 18 N 6c 7.10 .
4 Zr 6c 19 N 6c 9.03 .
4 Zr 6c 20 N 6c 10.97 .
4 Zr 6c 21 N 6c 12.63 .
5 Zr 6c 6 Zr 6c 5.66 .
5 Zr 6c 7 Zr 3a 6.00 .
5 Zr 6c 8 Zr 3a 8.72 .
5 Zr 6c 9 Zr 3a 3.46 .
5 Zr 6c 10 N 6c 12.63 .
5 Zr 6c 11 N 6c 10.97 .
5 Zr 6c 12 N 6c 9.03 .
5 Zr 6c 13 N 6c 7.10 .
5 Zr 6c 14 N 6c 4.94 .
5 Zr 6c 15 N 6c 2.30 .
5 Zr 6c 16 N 6c 2.07 .
5 Zr 6c 17 N 6c 2.62 .
5 Zr 6c 18 N 6c 3.97 .
5 Zr 6c 19 N 6c 6.51 .
5 Zr 6c 20 N 6c 8.20 .
5 Zr 6c 21 N 6c 10.18 .
6 Zr 6c 7 Zr 3a 11.50 .
6 Zr 6c 8 Zr 3a 11.50 .
6 Zr 6c 9 Zr 3a 8.72 .
6 Zr 6c 10 N 6c 7.62 .
6 Zr 6c 11 N 6c 5.50 .
6 Zr 6c 12 N 6c 3.37 .
6 Zr 6c 13 N 6c 2.30 .
6 Zr 6c 14 N 6c 2.30 .
6 Zr 6c 15 N 6c 3.37 .
6 Zr 6c 16 N 6c 5.50 .
6 Zr 6c 17 N 6c 7.62 .
6 Zr 6c 18 N 6c 9.64 .
6 Zr 6c 19 N 6c 12.03 .
6 Zr 6c 20 N 6c 12.03 .
6 Zr 6c 21 N 6c 9.64 .
7 Zr 3a 8 Zr 3a 3.47 .
7 Zr 3a 9 Zr 3a 3.46 .
7 Zr 3a 10 N 6c 7.10 .
7 Zr 3a 11 N 6c 9.03 .
7 Zr 3a 12 N 6c 10.97 .
7 Zr 3a 13 N 6c 12.63 .
7 Zr 3a 14 N 6c 10.18 .
7 Zr 3a 15 N 6c 8.20 .
7 Zr 3a 16 N 6c 6.51 .
7 Zr 3a 17 N 6c 3.97 .
7 Zr 3a 18 N 6c 2.62 .
7 Zr 3a 19 N 6c 2.07 .
7 Zr 3a 20 N 6c 2.30 .
7 Zr 3a 21 N 6c 4.94 .
8 Zr 3a 9 Zr 3a 5.66 .
8 Zr 3a 10 N 6c 3.97 .
8 Zr 3a 11 N 6c 6.51 .
8 Zr 3a 12 N 6c 8.20 .
8 Zr 3a 13 N 6c 10.18 .
8 Zr 3a 14 N 6c 12.63 .
8 Zr 3a 15 N 6c 10.97 .
8 Zr 3a 16 N 6c 9.03 .
8 Zr 3a 17 N 6c 7.10 .
8 Zr 3a 18 N 6c 4.94 .
8 Zr 3a 19 N 6c 2.30 .
8 Zr 3a 20 N 6c 2.07 .
8 Zr 3a 21 N 6c 2.62 .
9 Zr 3a 10 N 6c 9.64 .
9 Zr 3a 11 N 6c 12.03 .
9 Zr 3a 12 N 6c 12.03 .
9 Zr 3a 13 N 6c 9.64 .
9 Zr 3a 14 N 6c 7.62 .
9 Zr 3a 15 N 6c 5.50 .
9 Zr 3a 16 N 6c 3.37 .
9 Zr 3a 17 N 6c 2.30 .
9 Zr 3a 18 N 6c 2.30 .
9 Zr 3a 19 N 6c 3.37 .
9 Zr 3a 20 N 6c 5.50 .
9 Zr 3a 21 N 6c 7.62 .
10 N 6c 11 N 6c 2.99 .
10 N 6c 12 N 6c 4.46 .
10 N 6c 13 N 6c 6.20 .
10 N 6c 14 N 6c 8.72 .
10 N 6c 15 N 6c 10.90 .
10 N 6c 16 N 6c 12.47 .
10 N 6c 17 N 6c 10.97 .
10 N 6c 18 N 6c 8.72 .
10 N 6c 19 N 6c 6.27 .
10 N 6c 20 N 6c 4.93 .
10 N 6c 21 N 6c 3.04 .
11 N 6c 12 N 6c 2.66 .
11 N 6c 13 N 6c 4.46 .
11 N 6c 14 N 6c 6.27 .
11 N 6c 15 N 6c 8.72 .
11 N 6c 16 N 6c 10.45 .
11 N 6c 17 N 6c 12.47 .
11 N 6c 18 N 6c 10.90 .
11 N 6c 19 N 6c 8.72 .
11 N 6c 20 N 6c 6.73 .
11 N 6c 21 N 6c 4.93 .
12 N 6c 13 N 6c 2.99 .
12 N 6c 14 N 6c 4.93 .
12 N 6c 15 N 6c 6.73 .
12 N 6c 16 N 6c 8.72 .
12 N 6c 17 N 6c 10.90 .
12 N 6c 18 N 6c 12.47 .
12 N 6c 19 N 6c 10.45 .
12 N 6c 20 N 6c 8.72 .
12 N 6c 21 N 6c 6.27 .
13 N 6c 14 N 6c 3.04 .
13 N 6c 15 N 6c 4.93 .
13 N 6c 16 N 6c 6.27 .
13 N 6c 17 N 6c 8.72 .
13 N 6c 18 N 6c 10.97 .
13 N 6c 19 N 6c 12.47 .
13 N 6c 20 N 6c 10.90 .
13 N 6c 21 N 6c 8.72 .
14 N 6c 15 N 6c 2.99 .
14 N 6c 16 N 6c 4.46 .
14 N 6c 17 N 6c 6.20 .
14 N 6c 18 N 6c 8.72 .
14 N 6c 19 N 6c 10.90 .
14 N 6c 20 N 6c 12.47 .
14 N 6c 21 N 6c 10.97 .
15 N 6c 16 N 6c 2.66 .
15 N 6c 17 N 6c 4.46 .
15 N 6c 18 N 6c 6.27 .
15 N 6c 19 N 6c 8.72 .
15 N 6c 20 N 6c 10.45 .
15 N 6c 21 N 6c 12.47 .
16 N 6c 17 N 6c 2.99 .
16 N 6c 18 N 6c 4.93 .
16 N 6c 19 N 6c 6.73 .
16 N 6c 20 N 6c 8.72 .
16 N 6c 21 N 6c 10.90 .
17 N 6c 18 N 6c 3.04 .
17 N 6c 19 N 6c 4.93 .
17 N 6c 20 N 6c 6.27 .
17 N 6c 21 N 6c 8.72 .
18 N 6c 19 N 6c 2.99 .
18 N 6c 20 N 6c 4.46 .
18 N 6c 21 N 6c 6.20 .
19 N 6c 20 N 6c 2.66 .
19 N 6c 21 N 6c 4.46 .
20 N 6c 21 N 6c 2.99 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-754353
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: