Material:

Ti3AlNi12

ID:

MMD-3247

Explore database:

Compounds with the same formula: Ti3AlNi12 (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

hexagonal

Space group number

187

Hermann-Mauguin

P-6m2

Hall

P -6 2

Point group

-6m2

Structure data:

Normalized formula

Ti3AlNi12

The number of formula units per unit cell

1

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

5.0731

b (Å)

5.0731

c (Å)

8.2635

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

184.183

Density (g/cm3)

7.888

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-473.4 meV/atom

Formation energy above hull

Phase diagram:

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

Related structures:

Compounds with the same formula: Ti3AlNi12

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

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 1c 0.333333 0.666667 0.000000 0.00 . .
2 Ti 2g 0.000000 0.000000 0.751714 -0.00 . .
3 Ti 2g 0.000000 0.000000 0.248286 -0.00 . .
4 Al 1f 0.666667 0.333333 0.500000 -0.00 . .
5 Ni 3k 0.171314 0.828686 0.500000 0.00 . .
6 Ni 3k 0.171314 0.342627 0.500000 0.00 . .
7 Ni 3k 0.657373 0.828686 0.500000 0.00 . .
8 Ni 3j 0.827983 0.172017 0.000000 -0.00 . .
9 Ni 3j 0.827983 0.655965 0.000000 -0.00 . .
10 Ni 3j 0.344035 0.172017 0.000000 -0.00 . .
11 Ni 6n 0.999773 0.499886 0.749455 -0.00 . .
12 Ni 6n 0.500114 0.499886 0.749455 -0.00 . .
13 Ni 6n 0.500114 0.000227 0.749455 -0.00 . .
14 Ni 6n 0.999773 0.499886 0.250545 -0.00 . .
15 Ni 6n 0.500114 0.499886 0.250545 -0.00 . .
16 Ni 6n 0.500114 0.000227 0.250545 -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 1c 2 Ti 2g 3.58 .
1 Ti 1c 3 Ti 2g 3.58 .
1 Ti 1c 4 Al 1f 5.06 .
1 Ti 1c 5 Ni 3k 4.37 .
1 Ti 1c 6 Ni 3k 4.37 .
1 Ti 1c 7 Ni 3k 4.37 .
1 Ti 1c 8 Ni 3j 2.54 .
1 Ti 1c 9 Ni 3j 2.54 .
1 Ti 1c 10 Ni 3j 2.54 .
1 Ti 1c 11 Ni 6n 2.54 .
1 Ti 1c 12 Ni 6n 2.54 .
1 Ti 1c 13 Ni 6n 2.54 .
1 Ti 1c 14 Ni 6n 2.54 .
1 Ti 1c 15 Ni 6n 2.54 .
1 Ti 1c 16 Ni 6n 2.54 .
2 Ti 2g 3 Ti 2g 4.10 .
2 Ti 2g 4 Al 1f 3.59 .
2 Ti 2g 5 Ni 3k 2.57 .
2 Ti 2g 6 Ni 3k 2.57 .
2 Ti 2g 7 Ni 3k 2.57 .
2 Ti 2g 8 Ni 3j 2.55 .
2 Ti 2g 9 Ni 3j 2.55 .
2 Ti 2g 10 Ni 3j 2.55 .
2 Ti 2g 11 Ni 6n 2.54 .
2 Ti 2g 12 Ni 6n 2.54 .
2 Ti 2g 13 Ni 6n 2.54 .
2 Ti 2g 14 Ni 6n 4.84 .
2 Ti 2g 15 Ni 6n 4.84 .
2 Ti 2g 16 Ni 6n 4.84 .
3 Ti 2g 4 Al 1f 3.59 .
3 Ti 2g 5 Ni 3k 2.57 .
3 Ti 2g 6 Ni 3k 2.57 .
3 Ti 2g 7 Ni 3k 2.57 .
3 Ti 2g 8 Ni 3j 2.55 .
3 Ti 2g 9 Ni 3j 2.55 .
3 Ti 2g 10 Ni 3j 2.55 .
3 Ti 2g 11 Ni 6n 4.84 .
3 Ti 2g 12 Ni 6n 4.84 .
3 Ti 2g 13 Ni 6n 4.84 .
3 Ti 2g 14 Ni 6n 2.54 .
3 Ti 2g 15 Ni 6n 2.54 .
3 Ti 2g 16 Ni 6n 2.54 .
4 Al 1f 5 Ni 3k 2.54 .
4 Al 1f 6 Ni 3k 2.54 .
4 Al 1f 7 Ni 3k 2.54 .
4 Al 1f 8 Ni 3j 4.37 .
4 Al 1f 9 Ni 3j 4.37 .
4 Al 1f 10 Ni 3j 4.37 .
4 Al 1f 11 Ni 6n 2.53 .
4 Al 1f 12 Ni 6n 2.53 .
4 Al 1f 13 Ni 6n 2.53 .
4 Al 1f 14 Ni 6n 2.53 .
4 Al 1f 15 Ni 6n 2.53 .
4 Al 1f 16 Ni 6n 2.53 .
5 Ni 3k 6 Ni 3k 2.47 .
5 Ni 3k 7 Ni 3k 2.47 .
5 Ni 3k 8 Ni 3j 5.04 .
5 Ni 3k 9 Ni 3j 4.40 .
5 Ni 3k 10 Ni 3j 4.40 .
5 Ni 3k 11 Ni 6n 2.52 .
5 Ni 3k 12 Ni 6n 3.55 .
5 Ni 3k 13 Ni 6n 2.52 .
5 Ni 3k 14 Ni 6n 2.52 .
5 Ni 3k 15 Ni 6n 3.55 .
5 Ni 3k 16 Ni 6n 2.52 .
6 Ni 3k 7 Ni 3k 2.47 .
6 Ni 3k 8 Ni 3j 4.40 .
6 Ni 3k 9 Ni 3j 5.04 .
6 Ni 3k 10 Ni 3j 4.40 .
6 Ni 3k 11 Ni 6n 2.52 .
6 Ni 3k 12 Ni 6n 2.52 .
6 Ni 3k 13 Ni 6n 3.55 .
6 Ni 3k 14 Ni 6n 2.52 .
6 Ni 3k 15 Ni 6n 2.52 .
6 Ni 3k 16 Ni 6n 3.55 .
7 Ni 3k 8 Ni 3j 4.40 .
7 Ni 3k 9 Ni 3j 4.40 .
7 Ni 3k 10 Ni 3j 5.04 .
7 Ni 3k 11 Ni 6n 3.55 .
7 Ni 3k 12 Ni 6n 2.52 .
7 Ni 3k 13 Ni 6n 2.52 .
7 Ni 3k 14 Ni 6n 3.55 .
7 Ni 3k 15 Ni 6n 2.52 .
7 Ni 3k 16 Ni 6n 2.52 .
8 Ni 3j 9 Ni 3j 2.46 .
8 Ni 3j 10 Ni 3j 2.46 .
8 Ni 3j 11 Ni 6n 2.52 .
8 Ni 3j 12 Ni 6n 3.55 .
8 Ni 3j 13 Ni 6n 2.52 .
8 Ni 3j 14 Ni 6n 2.52 .
8 Ni 3j 15 Ni 6n 3.55 .
8 Ni 3j 16 Ni 6n 2.52 .
9 Ni 3j 10 Ni 3j 2.46 .
9 Ni 3j 11 Ni 6n 2.52 .
9 Ni 3j 12 Ni 6n 2.52 .
9 Ni 3j 13 Ni 6n 3.55 .
9 Ni 3j 14 Ni 6n 2.52 .
9 Ni 3j 15 Ni 6n 2.52 .
9 Ni 3j 16 Ni 6n 3.55 .
10 Ni 3j 11 Ni 6n 3.55 .
10 Ni 3j 12 Ni 6n 2.52 .
10 Ni 3j 13 Ni 6n 2.52 .
10 Ni 3j 14 Ni 6n 3.55 .
10 Ni 3j 15 Ni 6n 2.52 .
10 Ni 3j 16 Ni 6n 2.52 .
11 Ni 6n 12 Ni 6n 2.53 .
11 Ni 6n 13 Ni 6n 2.53 .
11 Ni 6n 14 Ni 6n 4.12 .
11 Ni 6n 15 Ni 6n 4.84 .
11 Ni 6n 16 Ni 6n 4.84 .
12 Ni 6n 13 Ni 6n 2.53 .
12 Ni 6n 14 Ni 6n 4.84 .
12 Ni 6n 15 Ni 6n 4.12 .
12 Ni 6n 16 Ni 6n 4.84 .
13 Ni 6n 14 Ni 6n 4.84 .
13 Ni 6n 15 Ni 6n 4.84 .
13 Ni 6n 16 Ni 6n 4.12 .
14 Ni 6n 15 Ni 6n 2.53 .
14 Ni 6n 16 Ni 6n 2.53 .
15 Ni 6n 16 Ni 6n 2.53 .
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-1217197
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