Material:

TiNi

ID:

MMD-1519

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

hexagonal

Space group number

183

Hermann-Mauguin

P6mm

Hall

P 6 -2

Point group

6mm

Structure data:

Normalized formula

TiNi

The number of formula units per unit cell

3

The total number of atoms per unit cell

6

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

4.5038

b (Å)

4.5038

c (Å)

4.7551

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

83.533

Density (g/cm3)

6.355

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-101.1 meV/atom

Formation energy above hull

304.0 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

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 1a 0.000000 0.000000 0.724347 -0.00 . .
2 Ti 2b 0.333333 0.666667 0.147246 -0.00 . .
3 Ti 2b 0.666667 0.333333 0.147246 -0.00 . .
4 Ni 1a 0.000000 0.000000 0.214234 0.00 . .
5 Ni 2b 0.666667 0.333333 0.653463 -0.00 . .
6 Ni 2b 0.333333 0.666667 0.653463 -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 1a 2 Ti 2b 3.29 .
1 Ti 1a 3 Ti 2b 3.29 .
1 Ti 1a 4 Ni 1a 2.33 .
1 Ti 1a 5 Ni 2b 2.62 .
1 Ti 1a 6 Ni 2b 2.62 .
2 Ti 2b 3 Ti 2b 2.60 .
2 Ti 2b 4 Ni 1a 2.62 .
2 Ti 2b 5 Ni 2b 3.50 .
2 Ti 2b 6 Ni 2b 2.35 .
3 Ti 2b 4 Ni 1a 2.62 .
3 Ti 2b 5 Ni 2b 2.35 .
3 Ti 2b 6 Ni 2b 3.50 .
4 Ni 1a 5 Ni 2b 3.34 .
4 Ni 1a 6 Ni 2b 3.34 .
5 Ni 2b 6 Ni 2b 2.60 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-1216890
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: