Material:

TiNi

ID:

MMD-1620

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

triclinic

Space group number

2

Hermann-Mauguin

P-1

Hall

-P 1

Point group

-1

Structure data:

Normalized formula

TiNi

The number of formula units per unit cell

6

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

2.7398

b (Å)

4.6904

c (Å)

12.7930

α (deg.)

89.994

β (deg.)

89.905

γ (deg.)

85.040

Volume (Å3)

163.787

Density (g/cm3)

6.482

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-385.6 meV/atom

Formation energy above hull

19.6 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

0.04 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 0.577864 0.797271 0.082416 0.00 . .
2 Ti 2i 0.422136 0.202729 0.917584 0.00 . .
3 Ti 2i 0.479020 0.224230 0.251184 -0.00 . .
4 Ti 2i 0.406257 0.194896 0.585090 0.01 . .
5 Ti 2i 0.593743 0.805104 0.414910 0.01 . .
6 Ti 2i 0.520980 0.775770 0.748816 -0.00 . .
7 Ni 2i 0.992779 0.672838 0.915173 0.00 . .
8 Ni 2i 0.988426 0.666063 0.582302 0.00 . .
9 Ni 2i 0.053770 0.689340 0.247599 0.00 . .
10 Ni 2i 0.007221 0.327162 0.084827 0.00 . .
11 Ni 2i 0.011574 0.333937 0.417698 0.00 . .
12 Ni 2i 0.946230 0.310660 0.752401 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 2.85 .
1 Ti 2i 3 Ti 2i 2.94 .
1 Ti 2i 4 Ti 2i 6.64 .
1 Ti 2i 5 Ti 2i 4.25 .
1 Ti 2i 6 Ti 2i 4.27 .
1 Ti 2i 7 Ni 2i 2.47 .
1 Ti 2i 8 Ni 2i 6.51 .
1 Ti 2i 9 Ni 2i 2.51 .
1 Ti 2i 10 Ni 2i 2.41 .
1 Ti 2i 11 Ni 2i 4.91 .
1 Ti 2i 12 Ni 2i 4.86 .
2 Ti 2i 3 Ti 2i 4.27 .
2 Ti 2i 4 Ti 2i 4.25 .
2 Ti 2i 5 Ti 2i 6.64 .
2 Ti 2i 6 Ti 2i 2.94 .
2 Ti 2i 7 Ni 2i 2.41 .
2 Ti 2i 8 Ni 2i 4.91 .
2 Ti 2i 9 Ni 2i 4.86 .
2 Ti 2i 10 Ni 2i 2.47 .
2 Ti 2i 11 Ni 2i 6.51 .
2 Ti 2i 12 Ni 2i 2.51 .
3 Ti 2i 4 Ti 2i 4.28 .
3 Ti 2i 5 Ti 2i 2.87 .
3 Ti 2i 6 Ti 2i 6.70 .
3 Ti 2i 7 Ni 2i 4.92 .
3 Ti 2i 8 Ni 2i 4.85 .
3 Ti 2i 9 Ni 2i 2.38 .
3 Ti 2i 10 Ni 2i 2.52 .
3 Ti 2i 11 Ni 2i 2.51 .
3 Ti 2i 12 Ni 2i 6.53 .
4 Ti 2i 5 Ti 2i 2.86 .
4 Ti 2i 6 Ti 2i 2.87 .
4 Ti 2i 7 Ni 2i 4.87 .
4 Ti 2i 8 Ni 2i 2.40 .
4 Ti 2i 9 Ni 2i 4.96 .
4 Ti 2i 10 Ni 2i 6.50 .
4 Ti 2i 11 Ni 2i 2.46 .
4 Ti 2i 12 Ni 2i 2.52 .
5 Ti 2i 6 Ti 2i 4.28 .
5 Ti 2i 7 Ni 2i 6.50 .
5 Ti 2i 8 Ni 2i 2.46 .
5 Ti 2i 9 Ni 2i 2.52 .
5 Ti 2i 10 Ni 2i 4.87 .
5 Ti 2i 11 Ni 2i 2.40 .
5 Ti 2i 12 Ni 2i 4.96 .
6 Ti 2i 7 Ni 2i 2.52 .
6 Ti 2i 8 Ni 2i 2.51 .
6 Ti 2i 9 Ni 2i 6.53 .
6 Ti 2i 10 Ni 2i 4.92 .
6 Ti 2i 11 Ni 2i 4.85 .
6 Ti 2i 12 Ni 2i 2.38 .
7 Ni 2i 8 Ni 2i 4.26 .
7 Ni 2i 9 Ni 2i 4.26 .
7 Ni 2i 10 Ni 2i 2.71 .
7 Ni 2i 11 Ni 2i 6.56 .
7 Ni 2i 12 Ni 2i 2.70 .
8 Ni 2i 9 Ni 2i 4.29 .
8 Ni 2i 10 Ni 2i 6.56 .
8 Ni 2i 11 Ni 2i 2.62 .
8 Ni 2i 12 Ni 2i 2.75 .
9 Ni 2i 10 Ni 2i 2.70 .
9 Ni 2i 11 Ni 2i 2.75 .
9 Ni 2i 12 Ni 2i 6.59 .
10 Ni 2i 11 Ni 2i 4.26 .
10 Ni 2i 12 Ni 2i 4.26 .
11 Ni 2i 12 Ni 2i 4.29 .
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-640189
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