Material:

TiAlNi6

ID:

MMD-3243

Explore database:

Compounds with the same formula: TiAlNi6 (1 entry found)
Compounds with the same elements: Ti-Al-Ni (9 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

tetragonal

Space group number

123

Hermann-Mauguin

P4/mmm

Hall

-P 4 2

Point group

4/mmm

Structure data:

Normalized formula

TiAlNi6

The number of formula units per unit cell

1

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

3.5962

b (Å)

3.5962

c (Å)

7.1434

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

92.385

Density (g/cm3)

7.675

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-473.1 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: TiAlNi6

1 entry found

Compounds with the same elements: Ti-Al-Ni

9 entries found

Binary compounds in Ti-Al system

No entries found

Binary compounds in Ti-Ni system

16 entries found

Binary compounds in Al-Ni system

13 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 1b 0.000000 0.000000 0.500000 0.00 . .
2 Al 1a 0.000000 0.000000 0.000000 0.00 . .
3 Ni 1c 0.500000 0.500000 0.000000 -0.00 . .
4 Ni 1d 0.500000 0.500000 0.500000 -0.00 . .
5 Ni 4i 0.500000 0.000000 0.248344 -0.00 . .
6 Ni 4i 0.500000 0.000000 0.751656 -0.00 . .
7 Ni 4i 0.000000 0.500000 0.248344 -0.00 . .
8 Ni 4i 0.000000 0.500000 0.751656 -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 1b 2 Al 1a 3.57 .
1 Ti 1b 3 Ni 1c 4.38 .
1 Ti 1b 4 Ni 1d 2.54 .
1 Ti 1b 5 Ni 4i 2.54 .
1 Ti 1b 6 Ni 4i 2.54 .
1 Ti 1b 7 Ni 4i 2.54 .
1 Ti 1b 8 Ni 4i 2.54 .
2 Al 1a 3 Ni 1c 2.54 .
2 Al 1a 4 Ni 1d 4.38 .
2 Al 1a 5 Ni 4i 2.53 .
2 Al 1a 6 Ni 4i 2.53 .
2 Al 1a 7 Ni 4i 2.53 .
2 Al 1a 8 Ni 4i 2.53 .
3 Ni 1c 4 Ni 1d 3.57 .
3 Ni 1c 5 Ni 4i 2.53 .
3 Ni 1c 6 Ni 4i 2.53 .
3 Ni 1c 7 Ni 4i 2.53 .
3 Ni 1c 8 Ni 4i 2.53 .
4 Ni 1d 5 Ni 4i 2.54 .
4 Ni 1d 6 Ni 4i 2.54 .
4 Ni 1d 7 Ni 4i 2.54 .
4 Ni 1d 8 Ni 4i 2.54 .
5 Ni 4i 6 Ni 4i 3.55 .
5 Ni 4i 7 Ni 4i 2.54 .
5 Ni 4i 8 Ni 4i 4.37 .
6 Ni 4i 7 Ni 4i 4.37 .
6 Ni 4i 8 Ni 4i 2.54 .
7 Ni 4i 8 Ni 4i 3.55 .
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-1217044
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