Material:

TiNi

ID:

MMD-1615

Explore database:

Compounds with the same formula: TiNi (11 entries 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

trigonal

Space group number

157

Hermann-Mauguin

P31m

Hall

P 3 -2

Point group

3m

Structure data:

Normalized formula

TiNi

The number of formula units per unit cell

9

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

8

Structure search

MP

Lattice parameters:

a (Å)

7.2570

b (Å)

7.2570

c (Å)

5.3473

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

243.883

Density (g/cm3)

6.530

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-381.8 meV/atom

Formation energy above hull

23.3 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: TiNi

11 entries found

Compounds with the same elements: Ti-Ni

16 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

1.49 μB/cell

Averaged magnetic moment

0.08 μB/atom

Magnetic polarization, Js = μ0Ms

0.07 T (= 55.7 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 2b 0.666667 0.333333 0.979159 0.03 . .
2 Ti 2b 0.000000 0.000000 0.064226 0.12 . .
3 Ti 1a 0.333333 0.666667 0.979159 0.03 . .
4 Ti 3c 0.000000 0.319826 0.363618 0.14 . .
5 Ti 3c 0.680174 0.680174 0.363618 0.14 . .
6 Ti 3c 0.319826 0.000000 0.363618 0.14 . .
7 Ti 3c 0.342162 0.342162 0.667627 0.12 . .
8 Ti 3c 0.657838 0.000000 0.667627 0.12 . .
9 Ti 3c 0.000000 0.657838 0.667627 0.12 . .
10 Ni 2b 0.666667 0.333333 0.442278 0.01 . .
11 Ni 2b 0.000000 0.000000 0.608480 -0.01 . .
12 Ni 1a 0.333333 0.666667 0.442278 0.01 . .
13 Ni 3c 0.000000 0.312628 0.882859 0.02 . .
14 Ni 3c 0.687372 0.687372 0.882859 0.02 . .
15 Ni 3c 0.312628 0.000000 0.882859 0.02 . .
16 Ni 3c 0.358070 0.358070 0.160496 0.04 . .
17 Ni 3c 0.641930 0.000000 0.160496 0.04 . .
18 Ni 3c 0.000000 0.641930 0.160496 0.04 . .
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 2b 2 Ti 2b 4.21 .
1 Ti 2b 3 Ti 1a 4.19 .
1 Ti 2b 4 Ti 3c 3.21 .
1 Ti 2b 5 Ti 3c 3.21 .
1 Ti 2b 6 Ti 3c 3.21 .
1 Ti 2b 7 Ti 3c 2.91 .
1 Ti 2b 8 Ti 3c 2.91 .
1 Ti 2b 9 Ti 3c 2.91 .
1 Ti 2b 10 Ni 2b 2.48 .
1 Ti 2b 11 Ni 2b 4.64 .
1 Ti 2b 12 Ni 1a 4.87 .
1 Ti 2b 13 Ni 3c 2.55 .
1 Ti 2b 14 Ni 3c 2.55 .
1 Ti 2b 15 Ni 3c 2.55 .
1 Ti 2b 16 Ni 3c 2.53 .
1 Ti 2b 17 Ni 3c 2.53 .
1 Ti 2b 18 Ni 3c 2.53 .
2 Ti 2b 3 Ti 1a 4.21 .
2 Ti 2b 4 Ti 3c 2.82 .
2 Ti 2b 5 Ti 3c 2.82 .
2 Ti 2b 6 Ti 3c 2.82 .
2 Ti 2b 7 Ti 3c 3.27 .
2 Ti 2b 8 Ti 3c 3.27 .
2 Ti 2b 9 Ti 3c 3.27 .
2 Ti 2b 10 Ni 2b 4.65 .
2 Ti 2b 11 Ni 2b 2.44 .
2 Ti 2b 12 Ni 1a 4.65 .
2 Ti 2b 13 Ni 3c 2.47 .
2 Ti 2b 14 Ni 3c 2.47 .
2 Ti 2b 15 Ni 3c 2.47 .
2 Ti 2b 16 Ni 3c 2.65 .
2 Ti 2b 17 Ni 3c 2.65 .
2 Ti 2b 18 Ni 3c 2.65 .
3 Ti 1a 4 Ti 3c 3.21 .
3 Ti 1a 5 Ti 3c 3.21 .
3 Ti 1a 6 Ti 3c 3.21 .
3 Ti 1a 7 Ti 3c 2.91 .
3 Ti 1a 8 Ti 3c 2.91 .
3 Ti 1a 9 Ti 3c 2.91 .
3 Ti 1a 10 Ni 2b 4.87 .
3 Ti 1a 11 Ni 2b 4.64 .
3 Ti 1a 12 Ni 1a 2.48 .
3 Ti 1a 13 Ni 3c 2.55 .
3 Ti 1a 14 Ni 3c 2.55 .
3 Ti 1a 15 Ni 3c 2.55 .
3 Ti 1a 16 Ni 3c 2.53 .
3 Ti 1a 17 Ni 3c 2.53 .
3 Ti 1a 18 Ni 3c 2.53 .
4 Ti 3c 5 Ti 3c 4.02 .
4 Ti 3c 6 Ti 3c 4.02 .
4 Ti 3c 7 Ti 3c 2.90 .
4 Ti 3c 8 Ti 3c 2.90 .
4 Ti 3c 9 Ti 3c 2.94 .
4 Ti 3c 10 Ni 2b 2.51 .
4 Ti 3c 11 Ni 2b 2.66 .
4 Ti 3c 12 Ni 1a 2.51 .
4 Ti 3c 13 Ni 3c 2.57 .
4 Ti 3c 14 Ni 3c 4.73 .
4 Ti 3c 15 Ni 3c 4.73 .
4 Ti 3c 16 Ni 3c 2.70 .
4 Ti 3c 17 Ni 3c 2.70 .
4 Ti 3c 18 Ni 3c 2.58 .
5 Ti 3c 6 Ti 3c 4.02 .
5 Ti 3c 7 Ti 3c 2.94 .
5 Ti 3c 8 Ti 3c 2.90 .
5 Ti 3c 9 Ti 3c 2.90 .
5 Ti 3c 10 Ni 2b 2.51 .
5 Ti 3c 11 Ni 2b 2.66 .
5 Ti 3c 12 Ni 1a 2.51 .
5 Ti 3c 13 Ni 3c 4.73 .
5 Ti 3c 14 Ni 3c 2.57 .
5 Ti 3c 15 Ni 3c 4.73 .
5 Ti 3c 16 Ni 3c 2.58 .
5 Ti 3c 17 Ni 3c 2.70 .
5 Ti 3c 18 Ni 3c 2.70 .
6 Ti 3c 7 Ti 3c 2.90 .
6 Ti 3c 8 Ti 3c 2.94 .
6 Ti 3c 9 Ti 3c 2.90 .
6 Ti 3c 10 Ni 2b 2.51 .
6 Ti 3c 11 Ni 2b 2.66 .
6 Ti 3c 12 Ni 1a 2.51 .
6 Ti 3c 13 Ni 3c 4.73 .
6 Ti 3c 14 Ni 3c 4.73 .
6 Ti 3c 15 Ni 3c 2.57 .
6 Ti 3c 16 Ni 3c 2.70 .
6 Ti 3c 17 Ni 3c 2.58 .
6 Ti 3c 18 Ni 3c 2.70 .
7 Ti 3c 8 Ti 3c 4.14 .
7 Ti 3c 9 Ti 3c 4.14 .
7 Ti 3c 10 Ni 2b 2.67 .
7 Ti 3c 11 Ni 2b 2.50 .
7 Ti 3c 12 Ni 1a 2.67 .
7 Ti 3c 13 Ni 3c 2.65 .
7 Ti 3c 14 Ni 3c 2.76 .
7 Ti 3c 15 Ni 3c 2.65 .
7 Ti 3c 16 Ni 3c 2.64 .
7 Ti 3c 17 Ni 3c 4.82 .
7 Ti 3c 18 Ni 3c 4.82 .
8 Ti 3c 9 Ti 3c 4.14 .
8 Ti 3c 10 Ni 2b 2.67 .
8 Ti 3c 11 Ni 2b 2.50 .
8 Ti 3c 12 Ni 1a 2.67 .
8 Ti 3c 13 Ni 3c 2.65 .
8 Ti 3c 14 Ni 3c 2.65 .
8 Ti 3c 15 Ni 3c 2.76 .
8 Ti 3c 16 Ni 3c 4.82 .
8 Ti 3c 17 Ni 3c 2.64 .
8 Ti 3c 18 Ni 3c 4.82 .
9 Ti 3c 10 Ni 2b 2.67 .
9 Ti 3c 11 Ni 2b 2.50 .
9 Ti 3c 12 Ni 1a 2.67 .
9 Ti 3c 13 Ni 3c 2.76 .
9 Ti 3c 14 Ni 3c 2.65 .
9 Ti 3c 15 Ni 3c 2.65 .
9 Ti 3c 16 Ni 3c 4.82 .
9 Ti 3c 17 Ni 3c 4.82 .
9 Ti 3c 18 Ni 3c 2.64 .
10 Ni 2b 11 Ni 2b 4.28 .
10 Ni 2b 12 Ni 1a 4.19 .
10 Ni 2b 13 Ni 3c 3.43 .
10 Ni 2b 14 Ni 3c 3.43 .
10 Ni 2b 15 Ni 3c 3.43 .
10 Ni 2b 16 Ni 3c 2.78 .
10 Ni 2b 17 Ni 3c 2.78 .
10 Ni 2b 18 Ni 3c 2.78 .
11 Ni 2b 12 Ni 1a 4.28 .
11 Ni 2b 13 Ni 3c 2.70 .
11 Ni 2b 14 Ni 3c 2.70 .
11 Ni 2b 15 Ni 3c 2.70 .
11 Ni 2b 16 Ni 3c 3.53 .
11 Ni 2b 17 Ni 3c 3.53 .
11 Ni 2b 18 Ni 3c 3.53 .
12 Ni 1a 13 Ni 3c 3.43 .
12 Ni 1a 14 Ni 3c 3.43 .
12 Ni 1a 15 Ni 3c 3.43 .
12 Ni 1a 16 Ni 3c 2.78 .
12 Ni 1a 17 Ni 3c 2.78 .
12 Ni 1a 18 Ni 3c 2.78 .
13 Ni 3c 14 Ni 3c 3.93 .
13 Ni 3c 15 Ni 3c 3.93 .
13 Ni 3c 16 Ni 3c 2.86 .
13 Ni 3c 17 Ni 3c 2.86 .
13 Ni 3c 18 Ni 3c 2.81 .
14 Ni 3c 15 Ni 3c 3.93 .
14 Ni 3c 16 Ni 3c 2.81 .
14 Ni 3c 17 Ni 3c 2.86 .
14 Ni 3c 18 Ni 3c 2.86 .
15 Ni 3c 16 Ni 3c 2.86 .
15 Ni 3c 17 Ni 3c 2.81 .
15 Ni 3c 18 Ni 3c 2.86 .
16 Ni 3c 17 Ni 3c 4.04 .
16 Ni 3c 18 Ni 3c 4.04 .
17 Ni 3c 18 Ni 3c 4.04 .
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-597
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