Material:

Ti(NiN)4

ID:

MMD-3332

Explore database:

Compounds with the same formula: Ti(NiN)4 (1 entry found)
Compounds with the same elements: Ti-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

Ti(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)

5.4021

b (Å)

5.4769

c (Å)

7.5077

α (deg.)

68.759

β (deg.)

77.099

γ (deg.)

62.944

Volume (Å3)

183.923

Density (g/cm3)

6.115

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-22.9 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: Ti(NiN)4

1 entry found

Compounds with the same elements: Ti-Ni-N

2 entries found

Binary compounds in Ti-Ni system

16 entries found

Binary compounds in Ti-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

0.01 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 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 Ti 2i 0.265087 0.422367 0.775989 0.00 . .
2 Ti 2i 0.734913 0.577633 0.224011 0.00 . .
3 Ni 2i 0.321257 0.182683 0.189280 -0.00 . .
4 Ni 2i 0.678743 0.817317 0.810720 -0.00 . .
5 Ni 2i 0.200977 0.874682 0.928047 0.00 . .
6 Ni 2i 0.799023 0.125318 0.071953 0.00 . .
7 Ni 2i 0.249581 0.972714 0.548251 0.00 . .
8 Ni 2i 0.750419 0.027286 0.451749 0.00 . .
9 Ni 2i 0.780186 0.422954 0.627442 0.00 . .
10 Ni 2i 0.219814 0.577046 0.372558 0.00 . .
11 N 2i 0.970030 0.658461 0.599058 0.00 . .
12 N 2i 0.029970 0.341539 0.400942 0.00 . .
13 N 2i 0.129623 0.182848 0.013899 0.00 . .
14 N 2i 0.870377 0.817152 0.986101 0.00 . .
15 N 2i 0.438371 0.676444 0.759612 0.00 . .
16 N 2i 0.561629 0.323556 0.240388 0.00 . .
17 N 2i 0.407825 0.800788 0.356610 0.00 . .
18 N 2i 0.592175 0.199212 0.643390 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 Ti 2i 2 Ti 2i 3.97 .
1 Ti 2i 3 Ni 2i 2.92 .
1 Ti 2i 4 Ni 2i 2.93 .
1 Ti 2i 5 Ni 2i 2.94 .
1 Ti 2i 6 Ni 2i 3.45 .
1 Ti 2i 7 Ni 2i 2.85 .
1 Ti 2i 8 Ni 2i 3.65 .
1 Ti 2i 9 Ni 2i 2.76 .
1 Ti 2i 10 Ni 2i 2.87 .
1 Ti 2i 11 N 2i 1.95 .
1 Ti 2i 12 N 2i 3.57 .
1 Ti 2i 13 N 2i 2.01 .
1 Ti 2i 14 N 2i 2.91 .
1 Ti 2i 15 N 2i 1.96 .
1 Ti 2i 16 N 2i 3.92 .
1 Ti 2i 17 N 2i 3.23 .
1 Ti 2i 18 N 2i 1.93 .
2 Ti 2i 3 Ni 2i 2.93 .
2 Ti 2i 4 Ni 2i 2.92 .
2 Ti 2i 5 Ni 2i 3.45 .
2 Ti 2i 6 Ni 2i 2.94 .
2 Ti 2i 7 Ni 2i 3.65 .
2 Ti 2i 8 Ni 2i 2.85 .
2 Ti 2i 9 Ni 2i 2.87 .
2 Ti 2i 10 Ni 2i 2.76 .
2 Ti 2i 11 N 2i 3.57 .
2 Ti 2i 12 N 2i 1.95 .
2 Ti 2i 13 N 2i 2.91 .
2 Ti 2i 14 N 2i 2.01 .
2 Ti 2i 15 N 2i 3.92 .
2 Ti 2i 16 N 2i 1.96 .
2 Ti 2i 17 N 2i 1.93 .
2 Ti 2i 18 N 2i 3.23 .
3 Ni 2i 4 Ni 2i 3.74 .
3 Ni 2i 5 Ni 2i 3.33 .
3 Ni 2i 6 Ni 2i 2.45 .
3 Ni 2i 7 Ni 2i 2.54 .
3 Ni 2i 8 Ni 2i 3.00 .
3 Ni 2i 9 Ni 2i 4.05 .
3 Ni 2i 10 Ni 2i 2.76 .
3 Ni 2i 11 N 2i 4.15 .
3 Ni 2i 12 N 2i 2.10 .
3 Ni 2i 13 N 2i 1.85 .
3 Ni 2i 14 N 2i 3.15 .
3 Ni 2i 15 N 2i 3.53 .
3 Ni 2i 16 N 2i 1.94 .
3 Ni 2i 17 N 2i 1.91 .
3 Ni 2i 18 N 2i 4.02 .
4 Ni 2i 5 Ni 2i 2.45 .
4 Ni 2i 6 Ni 2i 3.33 .
4 Ni 2i 7 Ni 2i 3.00 .
4 Ni 2i 8 Ni 2i 2.54 .
4 Ni 2i 9 Ni 2i 2.76 .
4 Ni 2i 10 Ni 2i 4.05 .
4 Ni 2i 11 N 2i 2.10 .
4 Ni 2i 12 N 2i 4.15 .
4 Ni 2i 13 N 2i 3.15 .
4 Ni 2i 14 N 2i 1.85 .
4 Ni 2i 15 N 2i 1.94 .
4 Ni 2i 16 N 2i 3.53 .
4 Ni 2i 17 N 2i 4.02 .
4 Ni 2i 18 N 2i 1.91 .
5 Ni 2i 6 Ni 2i 2.25 .
5 Ni 2i 7 Ni 2i 2.68 .
5 Ni 2i 8 Ni 2i 4.20 .
5 Ni 2i 9 Ni 2i 3.23 .
5 Ni 2i 10 Ni 2i 3.14 .
5 Ni 2i 11 N 2i 3.73 .
5 Ni 2i 12 N 2i 3.90 .
5 Ni 2i 13 N 2i 1.87 .
5 Ni 2i 14 N 2i 1.88 .
5 Ni 2i 15 N 2i 1.85 .
5 Ni 2i 16 N 2i 3.16 .
5 Ni 2i 17 N 2i 3.47 .
5 Ni 2i 18 N 2i 3.29 .
6 Ni 2i 7 Ni 2i 4.20 .
6 Ni 2i 8 Ni 2i 2.68 .
6 Ni 2i 9 Ni 2i 3.14 .
6 Ni 2i 10 Ni 2i 3.23 .
6 Ni 2i 11 N 2i 3.90 .
6 Ni 2i 12 N 2i 3.73 .
6 Ni 2i 13 N 2i 1.88 .
6 Ni 2i 14 N 2i 1.87 .
6 Ni 2i 15 N 2i 3.16 .
6 Ni 2i 16 N 2i 1.85 .
6 Ni 2i 17 N 2i 3.29 .
6 Ni 2i 18 N 2i 3.47 .
7 Ni 2i 8 Ni 2i 2.76 .
7 Ni 2i 9 Ni 2i 2.75 .
7 Ni 2i 10 Ni 2i 2.99 .
7 Ni 2i 11 N 2i 2.65 .
7 Ni 2i 12 N 2i 1.87 .
7 Ni 2i 13 N 2i 3.87 .
7 Ni 2i 14 N 2i 3.50 .
7 Ni 2i 15 N 2i 1.88 .
7 Ni 2i 16 N 2i 3.14 .
7 Ni 2i 17 N 2i 1.84 .
7 Ni 2i 18 N 2i 2.97 .
8 Ni 2i 9 Ni 2i 2.99 .
8 Ni 2i 10 Ni 2i 2.75 .
8 Ni 2i 11 N 2i 1.87 .
8 Ni 2i 12 N 2i 2.65 .
8 Ni 2i 13 N 2i 3.50 .
8 Ni 2i 14 N 2i 3.87 .
8 Ni 2i 15 N 2i 3.14 .
8 Ni 2i 16 N 2i 1.88 .
8 Ni 2i 17 N 2i 2.97 .
8 Ni 2i 18 N 2i 1.84 .
9 Ni 2i 10 Ni 2i 2.94 .
9 Ni 2i 11 N 2i 1.92 .
9 Ni 2i 12 N 2i 1.97 .
9 Ni 2i 13 N 2i 3.34 .
9 Ni 2i 14 N 2i 3.34 .
9 Ni 2i 15 N 2i 2.04 .
9 Ni 2i 16 N 2i 3.66 .
9 Ni 2i 17 N 2i 2.73 .
9 Ni 2i 18 N 2i 1.88 .
10 Ni 2i 11 N 2i 1.97 .
10 Ni 2i 12 N 2i 1.92 .
10 Ni 2i 13 N 2i 3.34 .
10 Ni 2i 14 N 2i 3.34 .
10 Ni 2i 15 N 2i 3.66 .
10 Ni 2i 16 N 2i 2.04 .
10 Ni 2i 17 N 2i 1.88 .
10 Ni 2i 18 N 2i 2.73 .
11 N 2i 12 N 2i 2.54 .
11 N 2i 13 N 2i 3.24 .
11 N 2i 14 N 2i 3.19 .
11 N 2i 15 N 2i 2.83 .
11 N 2i 16 N 2i 3.69 .
11 N 2i 17 N 2i 2.87 .
11 N 2i 18 N 2i 2.82 .
12 N 2i 13 N 2i 3.19 .
12 N 2i 14 N 2i 3.24 .
12 N 2i 15 N 2i 3.69 .
12 N 2i 16 N 2i 2.83 .
12 N 2i 17 N 2i 2.82 .
12 N 2i 18 N 2i 2.87 .
13 N 2i 14 N 2i 3.00 .
13 N 2i 15 N 2i 3.51 .
13 N 2i 16 N 2i 3.06 .
13 N 2i 17 N 2i 2.87 .
13 N 2i 18 N 2i 3.30 .
14 N 2i 15 N 2i 3.06 .
14 N 2i 16 N 2i 3.51 .
14 N 2i 17 N 2i 3.30 .
14 N 2i 18 N 2i 2.87 .
15 N 2i 16 N 2i 3.47 .
15 N 2i 17 N 2i 2.88 .
15 N 2i 18 N 2i 2.76 .
16 N 2i 17 N 2i 2.76 .
16 N 2i 18 N 2i 2.88 .
17 N 2i 18 N 2i 3.05 .
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-1245900
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