Material:

TiNi3

ID:

MMD-1541

Explore database:

Compounds with the same formula: TiNi3 (1 entry found)
Compounds with the same elements: Ti-Ni (16 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

hexagonal

Space group number

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

Structure data:

Normalized formula

TiNi3

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

5.0958

b (Å)

5.0958

c (Å)

8.3116

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

186.915

Density (g/cm3)

7.958

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-481.6 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: TiNi3

1 entry found

Compounds with the same elements: Ti-Ni

16 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 Ti 2c 0.666667 0.333333 0.750000 -0.00 . .
2 Ti 2c 0.333333 0.666667 0.250000 -0.00 . .
3 Ti 2a 0.000000 0.000000 0.500000 -0.00 . .
4 Ti 2a 0.000000 0.000000 0.000000 -0.00 . .
5 Ni 6g 0.500000 0.500000 0.000000 0.00 . .
6 Ni 6g 0.500000 0.000000 0.500000 0.00 . .
7 Ni 6g 0.828295 0.656589 0.250000 -0.00 . .
8 Ni 6g 0.171705 0.828295 0.750000 -0.00 . .
9 Ni 6g 0.656589 0.828295 0.750000 -0.00 . .
10 Ni 6g 0.343411 0.171705 0.250000 -0.00 . .
11 Ni 6h 0.828295 0.171705 0.250000 -0.00 . .
12 Ni 6h 0.171705 0.343411 0.750000 -0.00 . .
13 Ni 6h 0.000000 0.500000 0.000000 0.00 . .
14 Ni 6h 0.000000 0.500000 0.500000 0.00 . .
15 Ni 6h 0.500000 0.500000 0.500000 0.00 . .
16 Ni 6h 0.500000 0.000000 0.000000 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 2c 2 Ti 2c 5.09 .
1 Ti 2c 3 Ti 2a 3.60 .
1 Ti 2c 4 Ti 2a 3.60 .
1 Ti 2c 5 Ni 6g 2.55 .
1 Ti 2c 6 Ni 6g 2.55 .
1 Ti 2c 7 Ni 6g 4.39 .
1 Ti 2c 8 Ni 6g 2.55 .
1 Ti 2c 9 Ni 6g 2.55 .
1 Ti 2c 10 Ni 6g 4.39 .
1 Ti 2c 11 Ni 6h 4.39 .
1 Ti 2c 12 Ni 6h 2.55 .
1 Ti 2c 13 Ni 6h 2.55 .
1 Ti 2c 14 Ni 6h 2.55 .
1 Ti 2c 15 Ni 6h 2.55 .
1 Ti 2c 16 Ni 6h 2.55 .
2 Ti 2c 3 Ti 2a 3.60 .
2 Ti 2c 4 Ti 2a 3.60 .
2 Ti 2c 5 Ni 6g 2.55 .
2 Ti 2c 6 Ni 6g 2.55 .
2 Ti 2c 7 Ni 6g 2.55 .
2 Ti 2c 8 Ni 6g 4.39 .
2 Ti 2c 9 Ni 6g 4.39 .
2 Ti 2c 10 Ni 6g 2.55 .
2 Ti 2c 11 Ni 6h 2.55 .
2 Ti 2c 12 Ni 6h 4.39 .
2 Ti 2c 13 Ni 6h 2.55 .
2 Ti 2c 14 Ni 6h 2.55 .
2 Ti 2c 15 Ni 6h 2.55 .
2 Ti 2c 16 Ni 6h 2.55 .
3 Ti 2a 4 Ti 2a 4.16 .
3 Ti 2a 5 Ni 6g 4.87 .
3 Ti 2a 6 Ni 6g 2.55 .
3 Ti 2a 7 Ni 6g 2.57 .
3 Ti 2a 8 Ni 6g 2.57 .
3 Ti 2a 9 Ni 6g 2.57 .
3 Ti 2a 10 Ni 6g 2.57 .
3 Ti 2a 11 Ni 6h 2.57 .
3 Ti 2a 12 Ni 6h 2.57 .
3 Ti 2a 13 Ni 6h 4.87 .
3 Ti 2a 14 Ni 6h 2.55 .
3 Ti 2a 15 Ni 6h 2.55 .
3 Ti 2a 16 Ni 6h 4.87 .
4 Ti 2a 5 Ni 6g 2.55 .
4 Ti 2a 6 Ni 6g 4.87 .
4 Ti 2a 7 Ni 6g 2.57 .
4 Ti 2a 8 Ni 6g 2.57 .
4 Ti 2a 9 Ni 6g 2.57 .
4 Ti 2a 10 Ni 6g 2.57 .
4 Ti 2a 11 Ni 6h 2.57 .
4 Ti 2a 12 Ni 6h 2.57 .
4 Ti 2a 13 Ni 6h 2.55 .
4 Ti 2a 14 Ni 6h 4.87 .
4 Ti 2a 15 Ni 6h 4.87 .
4 Ti 2a 16 Ni 6h 2.55 .
5 Ni 6g 6 Ni 6g 4.87 .
5 Ni 6g 7 Ni 6g 2.53 .
5 Ni 6g 8 Ni 6g 3.57 .
5 Ni 6g 9 Ni 6g 2.53 .
5 Ni 6g 10 Ni 6g 2.53 .
5 Ni 6g 11 Ni 6h 3.57 .
5 Ni 6g 12 Ni 6h 2.53 .
5 Ni 6g 13 Ni 6h 2.55 .
5 Ni 6g 14 Ni 6h 4.87 .
5 Ni 6g 15 Ni 6h 4.16 .
5 Ni 6g 16 Ni 6h 2.55 .
6 Ni 6g 7 Ni 6g 3.57 .
6 Ni 6g 8 Ni 6g 2.53 .
6 Ni 6g 9 Ni 6g 2.53 .
6 Ni 6g 10 Ni 6g 2.53 .
6 Ni 6g 11 Ni 6h 2.53 .
6 Ni 6g 12 Ni 6h 3.57 .
6 Ni 6g 13 Ni 6h 4.87 .
6 Ni 6g 14 Ni 6h 2.55 .
6 Ni 6g 15 Ni 6h 2.55 .
6 Ni 6g 16 Ni 6h 4.16 .
7 Ni 6g 8 Ni 6g 4.42 .
7 Ni 6g 9 Ni 6g 4.42 .
7 Ni 6g 10 Ni 6g 2.47 .
7 Ni 6g 11 Ni 6h 2.47 .
7 Ni 6g 12 Ni 6h 5.07 .
7 Ni 6g 13 Ni 6h 2.53 .
7 Ni 6g 14 Ni 6h 2.53 .
7 Ni 6g 15 Ni 6h 2.53 .
7 Ni 6g 16 Ni 6h 3.57 .
8 Ni 6g 9 Ni 6g 2.47 .
8 Ni 6g 10 Ni 6g 4.42 .
8 Ni 6g 11 Ni 6h 5.07 .
8 Ni 6g 12 Ni 6h 2.47 .
8 Ni 6g 13 Ni 6h 2.53 .
8 Ni 6g 14 Ni 6h 2.53 .
8 Ni 6g 15 Ni 6h 3.57 .
8 Ni 6g 16 Ni 6h 2.53 .
9 Ni 6g 10 Ni 6g 5.07 .
9 Ni 6g 11 Ni 6h 4.42 .
9 Ni 6g 12 Ni 6h 2.47 .
9 Ni 6g 13 Ni 6h 3.57 .
9 Ni 6g 14 Ni 6h 3.57 .
9 Ni 6g 15 Ni 6h 2.53 .
9 Ni 6g 16 Ni 6h 2.53 .
10 Ni 6g 11 Ni 6h 2.47 .
10 Ni 6g 12 Ni 6h 4.42 .
10 Ni 6g 13 Ni 6h 3.57 .
10 Ni 6g 14 Ni 6h 3.57 .
10 Ni 6g 15 Ni 6h 2.53 .
10 Ni 6g 16 Ni 6h 2.53 .
11 Ni 6h 12 Ni 6h 4.42 .
11 Ni 6h 13 Ni 6h 2.53 .
11 Ni 6h 14 Ni 6h 2.53 .
11 Ni 6h 15 Ni 6h 3.57 .
11 Ni 6h 16 Ni 6h 2.53 .
12 Ni 6h 13 Ni 6h 2.53 .
12 Ni 6h 14 Ni 6h 2.53 .
12 Ni 6h 15 Ni 6h 2.53 .
12 Ni 6h 16 Ni 6h 3.57 .
13 Ni 6h 14 Ni 6h 4.16 .
13 Ni 6h 15 Ni 6h 4.87 .
13 Ni 6h 16 Ni 6h 2.55 .
14 Ni 6h 15 Ni 6h 2.55 .
14 Ni 6h 16 Ni 6h 4.87 .
15 Ni 6h 16 Ni 6h 4.87 .
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-1409
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