Material:

Ti4Al11Ni

ID:

MMD-3248

Explore database:

Compounds with the same formula: Ti4Al11Ni (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

99

Hermann-Mauguin

P4mm

Hall

P 4 -2

Point group

4mm

Structure data:

Normalized formula

Ti4Al11Ni

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

12

Structure search

MP

Lattice parameters:

a (Å)

3.9007

b (Å)

3.9007

c (Å)

16.3514

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

248.799

Density (g/cm3)

3.651

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-397.0 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: Ti4Al11Ni

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

0.59 μB/cell

Averaged magnetic moment

0.04 μB/atom

Magnetic polarization, Js = μ0Ms

0.03 T (= 23.9 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 0.500000 0.500000 0.380585 0.06 . .
2 Ti 1a 0.000000 0.000000 0.887052 -0.02 . .
3 Ti 1a 0.000000 0.000000 0.120313 0.21 . .
4 Ti 1b 0.500000 0.500000 0.618736 -0.00 . .
5 Al 2c 0.500000 0.000000 0.009024 0.01 . .
6 Al 2c 0.000000 0.500000 0.498533 -0.00 . .
7 Al 2c 0.000000 0.500000 0.009024 0.01 . .
8 Al 2c 0.500000 0.000000 0.498533 -0.00 . .
9 Al 2c 0.000000 0.500000 0.239984 0.01 . .
10 Al 2c 0.500000 0.000000 0.752741 0.00 . .
11 Al 2c 0.500000 0.000000 0.239984 0.01 . .
12 Al 2c 0.000000 0.500000 0.752741 0.00 . .
13 Al 1a 0.000000 0.000000 0.625157 -0.00 . .
14 Al 1a 0.000000 0.000000 0.366672 -0.00 . .
15 Al 1b 0.500000 0.500000 0.878730 0.00 . .
16 Ni 1b 0.500000 0.500000 0.122189 0.22 . .
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 Ti 1a 8.53 .
1 Ti 1b 3 Ti 1a 5.07 .
1 Ti 1b 4 Ti 1b 3.89 .
1 Ti 1b 5 Al 2c 6.38 .
1 Ti 1b 6 Al 2c 2.74 .
1 Ti 1b 7 Al 2c 6.38 .
1 Ti 1b 8 Al 2c 2.74 .
1 Ti 1b 9 Al 2c 3.01 .
1 Ti 1b 10 Al 2c 6.39 .
1 Ti 1b 11 Al 2c 3.01 .
1 Ti 1b 12 Al 2c 6.39 .
1 Ti 1b 13 Al 1a 4.86 .
1 Ti 1b 14 Al 1a 2.77 .
1 Ti 1b 15 Al 1b 8.15 .
1 Ti 1b 16 Ni 1b 4.23 .
2 Ti 1a 3 Ti 1a 3.81 .
2 Ti 1a 4 Ti 1b 5.18 .
2 Ti 1a 5 Al 2c 2.79 .
2 Ti 1a 6 Al 2c 6.65 .
2 Ti 1a 7 Al 2c 2.79 .
2 Ti 1a 8 Al 2c 6.65 .
2 Ti 1a 9 Al 2c 6.09 .
2 Ti 1a 10 Al 2c 2.94 .
2 Ti 1a 11 Al 2c 6.09 .
2 Ti 1a 12 Al 2c 2.94 .
2 Ti 1a 13 Al 1a 4.28 .
2 Ti 1a 14 Al 1a 7.84 .
2 Ti 1a 15 Al 1b 2.76 .
2 Ti 1a 16 Ni 1b 4.73 .
3 Ti 1a 4 Ti 1b 8.60 .
3 Ti 1a 5 Al 2c 2.67 .
3 Ti 1a 6 Al 2c 6.48 .
3 Ti 1a 7 Al 2c 2.67 .
3 Ti 1a 8 Al 2c 6.48 .
3 Ti 1a 9 Al 2c 2.76 .
3 Ti 1a 10 Al 2c 6.32 .
3 Ti 1a 11 Al 2c 2.76 .
3 Ti 1a 12 Al 2c 6.32 .
3 Ti 1a 13 Al 1a 8.10 .
3 Ti 1a 14 Al 1a 4.03 .
3 Ti 1a 15 Al 1b 4.82 .
3 Ti 1a 16 Ni 1b 2.76 .
4 Ti 1b 5 Al 2c 6.67 .
4 Ti 1b 6 Al 2c 2.77 .
4 Ti 1b 7 Al 2c 6.67 .
4 Ti 1b 8 Al 2c 2.77 .
4 Ti 1b 9 Al 2c 6.49 .
4 Ti 1b 10 Al 2c 2.93 .
4 Ti 1b 11 Al 2c 6.49 .
4 Ti 1b 12 Al 2c 2.93 .
4 Ti 1b 13 Al 1a 2.76 .
4 Ti 1b 14 Al 1a 4.96 .
4 Ti 1b 15 Al 1b 4.25 .
4 Ti 1b 16 Ni 1b 8.12 .
5 Al 2c 6 Al 2c 8.47 .
5 Al 2c 7 Al 2c 2.76 .
5 Al 2c 8 Al 2c 8.00 .
5 Al 2c 9 Al 2c 4.68 .
5 Al 2c 10 Al 2c 4.19 .
5 Al 2c 11 Al 2c 3.78 .
5 Al 2c 12 Al 2c 5.02 .
5 Al 2c 13 Al 1a 6.57 .
5 Al 2c 14 Al 1a 6.16 .
5 Al 2c 15 Al 1b 2.89 .
5 Al 2c 16 Ni 1b 2.69 .
6 Al 2c 7 Al 2c 8.00 .
6 Al 2c 8 Al 2c 2.76 .
6 Al 2c 9 Al 2c 4.23 .
6 Al 2c 10 Al 2c 4.99 .
6 Al 2c 11 Al 2c 5.05 .
6 Al 2c 12 Al 2c 4.16 .
6 Al 2c 13 Al 1a 2.84 .
6 Al 2c 14 Al 1a 2.91 .
6 Al 2c 15 Al 1b 6.52 .
6 Al 2c 16 Ni 1b 6.46 .
7 Al 2c 8 Al 2c 8.47 .
7 Al 2c 9 Al 2c 3.78 .
7 Al 2c 10 Al 2c 5.02 .
7 Al 2c 11 Al 2c 4.68 .
7 Al 2c 12 Al 2c 4.19 .
7 Al 2c 13 Al 1a 6.57 .
7 Al 2c 14 Al 1a 6.16 .
7 Al 2c 15 Al 1b 2.89 .
7 Al 2c 16 Ni 1b 2.69 .
8 Al 2c 9 Al 2c 5.05 .
8 Al 2c 10 Al 2c 4.16 .
8 Al 2c 11 Al 2c 4.23 .
8 Al 2c 12 Al 2c 4.99 .
8 Al 2c 13 Al 1a 2.84 .
8 Al 2c 14 Al 1a 2.91 .
8 Al 2c 15 Al 1b 6.52 .
8 Al 2c 16 Ni 1b 6.46 .
9 Al 2c 10 Al 2c 8.43 .
9 Al 2c 11 Al 2c 2.76 .
9 Al 2c 12 Al 2c 7.97 .
9 Al 2c 13 Al 1a 6.59 .
9 Al 2c 14 Al 1a 2.85 .
9 Al 2c 15 Al 1b 6.22 .
9 Al 2c 16 Ni 1b 2.74 .
10 Al 2c 11 Al 2c 7.97 .
10 Al 2c 12 Al 2c 2.76 .
10 Al 2c 13 Al 1a 2.86 .
10 Al 2c 14 Al 1a 6.61 .
10 Al 2c 15 Al 1b 2.84 .
10 Al 2c 16 Ni 1b 6.35 .
11 Al 2c 12 Al 2c 8.43 .
11 Al 2c 13 Al 1a 6.59 .
11 Al 2c 14 Al 1a 2.85 .
11 Al 2c 15 Al 1b 6.22 .
11 Al 2c 16 Ni 1b 2.74 .
12 Al 2c 13 Al 1a 2.86 .
12 Al 2c 14 Al 1a 6.61 .
12 Al 2c 15 Al 1b 2.84 .
12 Al 2c 16 Ni 1b 6.35 .
13 Al 1a 14 Al 1a 4.23 .
13 Al 1a 15 Al 1b 4.98 .
13 Al 1a 16 Ni 1b 8.58 .
14 Al 1a 15 Al 1b 8.44 .
14 Al 1a 16 Ni 1b 4.86 .
15 Al 1b 16 Ni 1b 3.98 .
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-1217228
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