Material:

Ni8N

ID:

MMD-702

Explore database:

Compounds with the same formula: Ni8N (2 entries found)
Compounds with the same elements: Ni-N (10 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

tetragonal

Space group number

139

Hermann-Mauguin

I4/mmm

Hall

-I 4 2

Point group

4/mmm

Structure data:

Normalized formula

Ni8N

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

4

Structure search

AGA search

Lattice parameters:

a (Å)

5.5730

b (Å)

5.5730

c (Å)

6.1170

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

189.984

Density (g/cm3)

8.453

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

114.4 meV/atom

Formation energy above hull

91.4 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Ni8N

2 entries found

Compounds with the same elements: Ni-N

10 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.84 μB/cell

Averaged magnetic moment

0.21 μB/atom

Magnetic polarization, Js = μ0Ms

0.24 T (= 191.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.53 MJ/m3 (= -0.63 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

3.67

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 2a 0.000000 0.000000 0.000000 0.01 . .
2 N 2a 0.500000 0.500000 0.500000 0.01 . .
3 Ni 8h 0.237590 0.237590 0.000000 0.19 . .
4 Ni 8h 0.762410 0.762410 0.000000 0.19 . .
5 Ni 8h 0.762410 0.237590 0.000000 0.19 . .
6 Ni 8h 0.237590 0.762410 0.000000 0.19 . .
7 Ni 8h 0.737590 0.737590 0.500000 0.19 . .
8 Ni 8h 0.262410 0.262410 0.500000 0.19 . .
9 Ni 8h 0.262410 0.737590 0.500000 0.19 . .
10 Ni 8h 0.737590 0.262410 0.500000 0.19 . .
11 Ni 4e 0.000000 0.000000 0.703750 0.09 . .
12 Ni 4e 0.000000 0.000000 0.296250 0.09 . .
13 Ni 4e 0.500000 0.500000 0.203750 0.09 . .
14 Ni 4e 0.500000 0.500000 0.796250 0.09 . .
15 Ni 4d 0.000000 0.500000 0.250000 0.49 . .
16 Ni 4d 0.000000 0.500000 0.750000 0.49 . .
17 Ni 4d 0.500000 0.000000 0.250000 0.49 . .
18 Ni 4d 0.500000 0.000000 0.750000 0.49 . .
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 N 2a 2 N 2a 4.99 .
1 N 2a 3 Ni 8h 1.87 .
1 N 2a 4 Ni 8h 1.87 .
1 N 2a 5 Ni 8h 1.87 .
1 N 2a 6 Ni 8h 1.87 .
1 N 2a 7 Ni 8h 3.69 .
1 N 2a 8 Ni 8h 3.69 .
1 N 2a 9 Ni 8h 3.69 .
1 N 2a 10 Ni 8h 3.69 .
1 N 2a 11 Ni 4e 1.81 .
1 N 2a 12 Ni 4e 1.81 .
1 N 2a 13 Ni 4e 4.13 .
1 N 2a 14 Ni 4e 4.13 .
1 N 2a 15 Ni 4d 3.18 .
1 N 2a 16 Ni 4d 3.18 .
1 N 2a 17 Ni 4d 3.18 .
1 N 2a 18 Ni 4d 3.18 .
2 N 2a 3 Ni 8h 3.69 .
2 N 2a 4 Ni 8h 3.69 .
2 N 2a 5 Ni 8h 3.69 .
2 N 2a 6 Ni 8h 3.69 .
2 N 2a 7 Ni 8h 1.87 .
2 N 2a 8 Ni 8h 1.87 .
2 N 2a 9 Ni 8h 1.87 .
2 N 2a 10 Ni 8h 1.87 .
2 N 2a 11 Ni 4e 4.13 .
2 N 2a 12 Ni 4e 4.13 .
2 N 2a 13 Ni 4e 1.81 .
2 N 2a 14 Ni 4e 1.81 .
2 N 2a 15 Ni 4d 3.18 .
2 N 2a 16 Ni 4d 3.18 .
2 N 2a 17 Ni 4d 3.18 .
2 N 2a 18 Ni 4d 3.18 .
3 Ni 8h 4 Ni 8h 3.75 .
3 Ni 8h 5 Ni 8h 2.65 .
3 Ni 8h 6 Ni 8h 2.65 .
3 Ni 8h 7 Ni 8h 4.99 .
3 Ni 8h 8 Ni 8h 3.06 .
3 Ni 8h 9 Ni 8h 4.14 .
3 Ni 8h 10 Ni 8h 4.14 .
3 Ni 8h 11 Ni 4e 2.61 .
3 Ni 8h 12 Ni 4e 2.61 .
3 Ni 8h 13 Ni 4e 2.41 .
3 Ni 8h 14 Ni 4e 2.41 .
3 Ni 8h 15 Ni 4d 2.50 .
3 Ni 8h 16 Ni 4d 2.50 .
3 Ni 8h 17 Ni 4d 2.50 .
3 Ni 8h 18 Ni 4d 2.50 .
4 Ni 8h 5 Ni 8h 2.65 .
4 Ni 8h 6 Ni 8h 2.65 .
4 Ni 8h 7 Ni 8h 3.06 .
4 Ni 8h 8 Ni 8h 4.99 .
4 Ni 8h 9 Ni 8h 4.14 .
4 Ni 8h 10 Ni 8h 4.14 .
4 Ni 8h 11 Ni 4e 2.61 .
4 Ni 8h 12 Ni 4e 2.61 .
4 Ni 8h 13 Ni 4e 2.41 .
4 Ni 8h 14 Ni 4e 2.41 .
4 Ni 8h 15 Ni 4d 2.50 .
4 Ni 8h 16 Ni 4d 2.50 .
4 Ni 8h 17 Ni 4d 2.50 .
4 Ni 8h 18 Ni 4d 2.50 .
5 Ni 8h 6 Ni 8h 3.75 .
5 Ni 8h 7 Ni 8h 4.14 .
5 Ni 8h 8 Ni 8h 4.14 .
5 Ni 8h 9 Ni 8h 4.99 .
5 Ni 8h 10 Ni 8h 3.06 .
5 Ni 8h 11 Ni 4e 2.61 .
5 Ni 8h 12 Ni 4e 2.61 .
5 Ni 8h 13 Ni 4e 2.41 .
5 Ni 8h 14 Ni 4e 2.41 .
5 Ni 8h 15 Ni 4d 2.50 .
5 Ni 8h 16 Ni 4d 2.50 .
5 Ni 8h 17 Ni 4d 2.50 .
5 Ni 8h 18 Ni 4d 2.50 .
6 Ni 8h 7 Ni 8h 4.14 .
6 Ni 8h 8 Ni 8h 4.14 .
6 Ni 8h 9 Ni 8h 3.06 .
6 Ni 8h 10 Ni 8h 4.99 .
6 Ni 8h 11 Ni 4e 2.61 .
6 Ni 8h 12 Ni 4e 2.61 .
6 Ni 8h 13 Ni 4e 2.41 .
6 Ni 8h 14 Ni 4e 2.41 .
6 Ni 8h 15 Ni 4d 2.50 .
6 Ni 8h 16 Ni 4d 2.50 .
6 Ni 8h 17 Ni 4d 2.50 .
6 Ni 8h 18 Ni 4d 2.50 .
7 Ni 8h 8 Ni 8h 3.75 .
7 Ni 8h 9 Ni 8h 2.65 .
7 Ni 8h 10 Ni 8h 2.65 .
7 Ni 8h 11 Ni 4e 2.41 .
7 Ni 8h 12 Ni 4e 2.41 .
7 Ni 8h 13 Ni 4e 2.61 .
7 Ni 8h 14 Ni 4e 2.61 .
7 Ni 8h 15 Ni 4d 2.50 .
7 Ni 8h 16 Ni 4d 2.50 .
7 Ni 8h 17 Ni 4d 2.50 .
7 Ni 8h 18 Ni 4d 2.50 .
8 Ni 8h 9 Ni 8h 2.65 .
8 Ni 8h 10 Ni 8h 2.65 .
8 Ni 8h 11 Ni 4e 2.41 .
8 Ni 8h 12 Ni 4e 2.41 .
8 Ni 8h 13 Ni 4e 2.61 .
8 Ni 8h 14 Ni 4e 2.61 .
8 Ni 8h 15 Ni 4d 2.50 .
8 Ni 8h 16 Ni 4d 2.50 .
8 Ni 8h 17 Ni 4d 2.50 .
8 Ni 8h 18 Ni 4d 2.50 .
9 Ni 8h 10 Ni 8h 3.75 .
9 Ni 8h 11 Ni 4e 2.41 .
9 Ni 8h 12 Ni 4e 2.41 .
9 Ni 8h 13 Ni 4e 2.61 .
9 Ni 8h 14 Ni 4e 2.61 .
9 Ni 8h 15 Ni 4d 2.50 .
9 Ni 8h 16 Ni 4d 2.50 .
9 Ni 8h 17 Ni 4d 2.50 .
9 Ni 8h 18 Ni 4d 2.50 .
10 Ni 8h 11 Ni 4e 2.41 .
10 Ni 8h 12 Ni 4e 2.41 .
10 Ni 8h 13 Ni 4e 2.61 .
10 Ni 8h 14 Ni 4e 2.61 .
10 Ni 8h 15 Ni 4d 2.50 .
10 Ni 8h 16 Ni 4d 2.50 .
10 Ni 8h 17 Ni 4d 2.50 .
10 Ni 8h 18 Ni 4d 2.50 .
11 Ni 4e 12 Ni 4e 2.49 .
11 Ni 4e 13 Ni 4e 4.99 .
11 Ni 4e 14 Ni 4e 3.98 .
11 Ni 4e 15 Ni 4d 3.93 .
11 Ni 4e 16 Ni 4d 2.80 .
11 Ni 4e 17 Ni 4d 3.93 .
11 Ni 4e 18 Ni 4d 2.80 .
12 Ni 4e 13 Ni 4e 3.98 .
12 Ni 4e 14 Ni 4e 4.99 .
12 Ni 4e 15 Ni 4d 2.80 .
12 Ni 4e 16 Ni 4d 3.93 .
12 Ni 4e 17 Ni 4d 2.80 .
12 Ni 4e 18 Ni 4d 3.93 .
13 Ni 4e 14 Ni 4e 2.49 .
13 Ni 4e 15 Ni 4d 2.80 .
13 Ni 4e 16 Ni 4d 3.93 .
13 Ni 4e 17 Ni 4d 2.80 .
13 Ni 4e 18 Ni 4d 3.93 .
14 Ni 4e 15 Ni 4d 3.93 .
14 Ni 4e 16 Ni 4d 2.80 .
14 Ni 4e 17 Ni 4d 3.93 .
14 Ni 4e 18 Ni 4d 2.80 .
15 Ni 4d 16 Ni 4d 3.06 .
15 Ni 4d 17 Ni 4d 3.94 .
15 Ni 4d 18 Ni 4d 4.99 .
16 Ni 4d 17 Ni 4d 4.99 .
16 Ni 4d 18 Ni 4d 3.94 .
17 Ni 4d 18 Ni 4d 3.06 .
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) = (12, 12, 10) 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

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