Material:

Al2NiN3

ID:

MMD-3342

Explore database:

Compounds with the same formula: Al2NiN3 (1 entry found)
Compounds with the same elements: Al-Ni-N (1 entry 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

36

Hermann-Mauguin

Cmc2_1

Hall

C 2c -2

Point group

mm2

Structure data:

Normalized formula

Al2NiN3

The number of formula units per unit cell

4

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

9.4043

b (Å)

5.4888

c (Å)

4.9715

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

256.620

Density (g/cm3)

4.004

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-560.5 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: Al2NiN3

1 entry found

Compounds with the same elements: Al-Ni-N

1 entry found

Binary compounds in Al-Ni system

13 entries found

Binary compounds in Al-N system

No entries found

Binary compounds in Ni-N system

10 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

4.58 μB/cell

Averaged magnetic moment

0.19 μB/atom

Magnetic polarization, Js = μ0Ms

0.21 T (= 167.1 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Al 8b 0.837812 0.169089 0.507734 0.01 . .
2 Al 8b 0.837812 0.830911 0.507734 0.01 . .
3 Al 8b 0.162188 0.830911 0.007734 0.01 . .
4 Al 8b 0.162188 0.169089 0.007734 0.01 . .
5 Al 8b 0.337812 0.669089 0.507734 0.01 . .
6 Al 8b 0.337812 0.330911 0.507734 0.01 . .
7 Al 8b 0.662188 0.330911 0.007734 0.01 . .
8 Al 8b 0.662188 0.669089 0.007734 0.01 . .
9 Ni 4a 0.853657 0.500000 0.505346 0.68 . .
10 Ni 4a 0.146343 0.500000 0.005346 0.65 . .
11 Ni 4a 0.353657 0.000000 0.505346 0.67 . .
12 Ni 4a 0.646343 0.000000 0.005346 0.66 . .
13 N 8b 0.837318 0.170166 0.128240 0.10 . .
14 N 8b 0.837318 0.829834 0.128240 0.10 . .
15 N 8b 0.162682 0.829834 0.628240 0.10 . .
16 N 8b 0.162682 0.170166 0.628240 0.10 . .
17 N 8b 0.820695 0.500000 0.134706 0.06 . .
18 N 8b 0.179305 0.500000 0.634706 0.06 . .
19 N 8b 0.337318 0.670166 0.128240 0.10 . .
20 N 8b 0.337318 0.329834 0.128240 0.10 . .
21 N 4a 0.662682 0.329834 0.628240 0.10 . .
22 N 4a 0.662682 0.670166 0.628240 0.10 . .
23 N 4a 0.320695 0.000000 0.134706 0.06 . .
24 N 4a 0.679305 0.000000 0.634706 0.06 . .
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 Al 8b 2 Al 8b 1.86 .
1 Al 8b 3 Al 8b 4.35 .
1 Al 8b 4 Al 8b 3.94 .
1 Al 8b 5 Al 8b 5.44 .
1 Al 8b 6 Al 8b 4.79 .
1 Al 8b 7 Al 8b 3.11 .
1 Al 8b 8 Al 8b 4.05 .
1 Al 8b 9 Ni 4a 1.82 .
1 Al 8b 10 Ni 4a 4.22 .
1 Al 8b 11 Ni 4a 4.65 .
1 Al 8b 12 Ni 4a 3.20 .
1 Al 8b 13 N 8b 1.89 .
1 Al 8b 14 N 8b 2.65 .
1 Al 8b 15 N 8b 3.63 .
1 Al 8b 16 N 8b 3.11 .
1 Al 8b 17 N 8b 2.60 .
1 Al 8b 18 N 8b 3.74 .
1 Al 8b 19 N 8b 5.76 .
1 Al 8b 20 N 8b 5.14 .
1 Al 8b 21 N 4a 1.96 .
1 Al 8b 22 N 4a 3.25 .
1 Al 8b 23 N 4a 4.99 .
1 Al 8b 24 N 4a 1.87 .
2 Al 8b 3 Al 8b 3.94 .
2 Al 8b 4 Al 8b 4.35 .
2 Al 8b 5 Al 8b 4.79 .
2 Al 8b 6 Al 8b 5.44 .
2 Al 8b 7 Al 8b 4.05 .
2 Al 8b 8 Al 8b 3.11 .
2 Al 8b 9 Ni 4a 1.82 .
2 Al 8b 10 Ni 4a 4.22 .
2 Al 8b 11 Ni 4a 4.65 .
2 Al 8b 12 Ni 4a 3.20 .
2 Al 8b 13 N 8b 2.65 .
2 Al 8b 14 N 8b 1.89 .
2 Al 8b 15 N 8b 3.11 .
2 Al 8b 16 N 8b 3.63 .
2 Al 8b 17 N 8b 2.60 .
2 Al 8b 18 N 8b 3.74 .
2 Al 8b 19 N 8b 5.14 .
2 Al 8b 20 N 8b 5.76 .
2 Al 8b 21 N 4a 3.25 .
2 Al 8b 22 N 4a 1.96 .
2 Al 8b 23 N 4a 4.99 .
2 Al 8b 24 N 4a 1.87 .
3 Al 8b 4 Al 8b 1.86 .
3 Al 8b 5 Al 8b 3.11 .
3 Al 8b 6 Al 8b 4.05 .
3 Al 8b 7 Al 8b 5.44 .
3 Al 8b 8 Al 8b 4.79 .
3 Al 8b 9 Ni 4a 4.22 .
3 Al 8b 10 Ni 4a 1.82 .
3 Al 8b 11 Ni 4a 3.20 .
3 Al 8b 12 Ni 4a 4.65 .
3 Al 8b 13 N 8b 3.63 .
3 Al 8b 14 N 8b 3.11 .
3 Al 8b 15 N 8b 1.89 .
3 Al 8b 16 N 8b 2.65 .
3 Al 8b 17 N 8b 3.74 .
3 Al 8b 18 N 8b 2.60 .
3 Al 8b 19 N 8b 1.96 .
3 Al 8b 20 N 8b 3.25 .
3 Al 8b 21 N 4a 5.76 .
3 Al 8b 22 N 4a 5.14 .
3 Al 8b 23 N 4a 1.87 .
3 Al 8b 24 N 4a 4.99 .
4 Al 8b 5 Al 8b 4.05 .
4 Al 8b 6 Al 8b 3.11 .
4 Al 8b 7 Al 8b 4.79 .
4 Al 8b 8 Al 8b 5.44 .
4 Al 8b 9 Ni 4a 4.22 .
4 Al 8b 10 Ni 4a 1.82 .
4 Al 8b 11 Ni 4a 3.20 .
4 Al 8b 12 Ni 4a 4.65 .
4 Al 8b 13 N 8b 3.11 .
4 Al 8b 14 N 8b 3.63 .
4 Al 8b 15 N 8b 2.65 .
4 Al 8b 16 N 8b 1.89 .
4 Al 8b 17 N 8b 3.74 .
4 Al 8b 18 N 8b 2.60 .
4 Al 8b 19 N 8b 3.25 .
4 Al 8b 20 N 8b 1.96 .
4 Al 8b 21 N 4a 5.14 .
4 Al 8b 22 N 4a 5.76 .
4 Al 8b 23 N 4a 1.87 .
4 Al 8b 24 N 4a 4.99 .
5 Al 8b 6 Al 8b 1.86 .
5 Al 8b 7 Al 8b 4.35 .
5 Al 8b 8 Al 8b 3.94 .
5 Al 8b 9 Ni 4a 4.65 .
5 Al 8b 10 Ni 4a 3.20 .
5 Al 8b 11 Ni 4a 1.82 .
5 Al 8b 12 Ni 4a 4.22 .
5 Al 8b 13 N 8b 5.76 .
5 Al 8b 14 N 8b 5.14 .
5 Al 8b 15 N 8b 1.96 .
5 Al 8b 16 N 8b 3.25 .
5 Al 8b 17 N 8b 4.99 .
5 Al 8b 18 N 8b 1.87 .
5 Al 8b 19 N 8b 1.89 .
5 Al 8b 20 N 8b 2.65 .
5 Al 8b 21 N 4a 3.63 .
5 Al 8b 22 N 4a 3.11 .
5 Al 8b 23 N 4a 2.60 .
5 Al 8b 24 N 4a 3.74 .
6 Al 8b 7 Al 8b 3.94 .
6 Al 8b 8 Al 8b 4.35 .
6 Al 8b 9 Ni 4a 4.65 .
6 Al 8b 10 Ni 4a 3.20 .
6 Al 8b 11 Ni 4a 1.82 .
6 Al 8b 12 Ni 4a 4.22 .
6 Al 8b 13 N 8b 5.14 .
6 Al 8b 14 N 8b 5.76 .
6 Al 8b 15 N 8b 3.25 .
6 Al 8b 16 N 8b 1.96 .
6 Al 8b 17 N 8b 4.99 .
6 Al 8b 18 N 8b 1.87 .
6 Al 8b 19 N 8b 2.65 .
6 Al 8b 20 N 8b 1.89 .
6 Al 8b 21 N 4a 3.11 .
6 Al 8b 22 N 4a 3.63 .
6 Al 8b 23 N 4a 2.60 .
6 Al 8b 24 N 4a 3.74 .
7 Al 8b 8 Al 8b 1.86 .
7 Al 8b 9 Ni 4a 3.20 .
7 Al 8b 10 Ni 4a 4.65 .
7 Al 8b 11 Ni 4a 4.22 .
7 Al 8b 12 Ni 4a 1.82 .
7 Al 8b 13 N 8b 1.96 .
7 Al 8b 14 N 8b 3.25 .
7 Al 8b 15 N 8b 5.76 .
7 Al 8b 16 N 8b 5.14 .
7 Al 8b 17 N 8b 1.87 .
7 Al 8b 18 N 8b 4.99 .
7 Al 8b 19 N 8b 3.63 .
7 Al 8b 20 N 8b 3.11 .
7 Al 8b 21 N 4a 1.89 .
7 Al 8b 22 N 4a 2.65 .
7 Al 8b 23 N 4a 3.74 .
7 Al 8b 24 N 4a 2.60 .
8 Al 8b 9 Ni 4a 3.20 .
8 Al 8b 10 Ni 4a 4.65 .
8 Al 8b 11 Ni 4a 4.22 .
8 Al 8b 12 Ni 4a 1.82 .
8 Al 8b 13 N 8b 3.25 .
8 Al 8b 14 N 8b 1.96 .
8 Al 8b 15 N 8b 5.14 .
8 Al 8b 16 N 8b 5.76 .
8 Al 8b 17 N 8b 1.87 .
8 Al 8b 18 N 8b 4.99 .
8 Al 8b 19 N 8b 3.11 .
8 Al 8b 20 N 8b 3.63 .
8 Al 8b 21 N 4a 2.65 .
8 Al 8b 22 N 4a 1.89 .
8 Al 8b 23 N 4a 3.74 .
8 Al 8b 24 N 4a 2.60 .
9 Ni 4a 10 Ni 4a 3.71 .
9 Ni 4a 11 Ni 4a 5.44 .
9 Ni 4a 12 Ni 4a 4.18 .
9 Ni 4a 13 N 8b 2.61 .
9 Ni 4a 14 N 8b 2.61 .
9 Ni 4a 15 N 8b 3.48 .
9 Ni 4a 16 N 8b 3.48 .
9 Ni 4a 17 N 8b 1.87 .
9 Ni 4a 18 N 8b 3.13 .
9 Ni 4a 19 N 8b 5.01 .
9 Ni 4a 20 N 8b 5.01 .
9 Ni 4a 21 N 4a 2.11 .
9 Ni 4a 22 N 4a 2.11 .
9 Ni 4a 23 N 4a 5.50 .
9 Ni 4a 24 N 4a 3.26 .
10 Ni 4a 11 Ni 4a 4.18 .
10 Ni 4a 12 Ni 4a 5.44 .
10 Ni 4a 13 N 8b 3.48 .
10 Ni 4a 14 N 8b 3.48 .
10 Ni 4a 15 N 8b 2.61 .
10 Ni 4a 16 N 8b 2.61 .
10 Ni 4a 17 N 8b 3.13 .
10 Ni 4a 18 N 8b 1.87 .
10 Ni 4a 19 N 8b 2.11 .
10 Ni 4a 20 N 8b 2.11 .
10 Ni 4a 21 N 4a 5.01 .
10 Ni 4a 22 N 4a 5.01 .
10 Ni 4a 23 N 4a 3.26 .
10 Ni 4a 24 N 4a 5.50 .
11 Ni 4a 12 Ni 4a 3.71 .
11 Ni 4a 13 N 8b 5.01 .
11 Ni 4a 14 N 8b 5.01 .
11 Ni 4a 15 N 8b 2.11 .
11 Ni 4a 16 N 8b 2.11 .
11 Ni 4a 17 N 8b 5.50 .
11 Ni 4a 18 N 8b 3.26 .
11 Ni 4a 19 N 8b 2.61 .
11 Ni 4a 20 N 8b 2.61 .
11 Ni 4a 21 N 4a 3.48 .
11 Ni 4a 22 N 4a 3.48 .
11 Ni 4a 23 N 4a 1.87 .
11 Ni 4a 24 N 4a 3.13 .
12 Ni 4a 13 N 8b 2.11 .
12 Ni 4a 14 N 8b 2.11 .
12 Ni 4a 15 N 8b 5.01 .
12 Ni 4a 16 N 8b 5.01 .
12 Ni 4a 17 N 8b 3.26 .
12 Ni 4a 18 N 8b 5.50 .
12 Ni 4a 19 N 8b 3.48 .
12 Ni 4a 20 N 8b 3.48 .
12 Ni 4a 21 N 4a 2.61 .
12 Ni 4a 22 N 4a 2.61 .
12 Ni 4a 23 N 4a 3.13 .
12 Ni 4a 24 N 4a 1.87 .
13 N 8b 14 N 8b 1.87 .
13 N 8b 15 N 8b 4.36 .
13 N 8b 16 N 8b 3.94 .
13 N 8b 17 N 8b 1.82 .
13 N 8b 18 N 8b 4.43 .
13 N 8b 19 N 8b 5.44 .
13 N 8b 20 N 8b 4.78 .
13 N 8b 21 N 4a 3.11 .
13 N 8b 22 N 4a 4.05 .
13 N 8b 23 N 4a 4.64 .
13 N 8b 24 N 4a 3.02 .
14 N 8b 15 N 8b 3.94 .
14 N 8b 16 N 8b 4.36 .
14 N 8b 17 N 8b 1.82 .
14 N 8b 18 N 8b 4.43 .
14 N 8b 19 N 8b 4.78 .
14 N 8b 20 N 8b 5.44 .
14 N 8b 21 N 4a 4.05 .
14 N 8b 22 N 4a 3.11 .
14 N 8b 23 N 4a 4.64 .
14 N 8b 24 N 4a 3.02 .
15 N 8b 16 N 8b 1.87 .
15 N 8b 17 N 8b 4.43 .
15 N 8b 18 N 8b 1.82 .
15 N 8b 19 N 8b 3.11 .
15 N 8b 20 N 8b 4.05 .
15 N 8b 21 N 4a 5.44 .
15 N 8b 22 N 4a 4.78 .
15 N 8b 23 N 4a 3.02 .
15 N 8b 24 N 4a 4.64 .
16 N 8b 17 N 8b 4.43 .
16 N 8b 18 N 8b 1.82 .
16 N 8b 19 N 8b 4.05 .
16 N 8b 20 N 8b 3.11 .
16 N 8b 21 N 4a 4.78 .
16 N 8b 22 N 4a 5.44 .
16 N 8b 23 N 4a 3.02 .
16 N 8b 24 N 4a 4.64 .
17 N 8b 18 N 8b 4.19 .
17 N 8b 19 N 8b 4.64 .
17 N 8b 20 N 8b 4.64 .
17 N 8b 21 N 4a 3.02 .
17 N 8b 22 N 4a 3.02 .
17 N 8b 23 N 4a 5.44 .
17 N 8b 24 N 4a 3.93 .
18 N 8b 19 N 8b 3.02 .
18 N 8b 20 N 8b 3.02 .
18 N 8b 21 N 4a 4.64 .
18 N 8b 22 N 4a 4.64 .
18 N 8b 23 N 4a 3.93 .
18 N 8b 24 N 4a 5.44 .
19 N 8b 20 N 8b 1.87 .
19 N 8b 21 N 4a 4.36 .
19 N 8b 22 N 4a 3.94 .
19 N 8b 23 N 4a 1.82 .
19 N 8b 24 N 4a 4.43 .
20 N 8b 21 N 4a 3.94 .
20 N 8b 22 N 4a 4.36 .
20 N 8b 23 N 4a 1.82 .
20 N 8b 24 N 4a 4.43 .
21 N 4a 22 N 4a 1.87 .
21 N 4a 23 N 4a 4.43 .
21 N 4a 24 N 4a 1.82 .
22 N 4a 23 N 4a 4.43 .
22 N 4a 24 N 4a 1.82 .
23 N 4a 24 N 4a 4.19 .
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-1246782
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: