Material:

Al(Ni4Pt)3

ID:

MMD-3814

Explore database:

Compounds with the same formula: Al(Ni4Pt)3 (1 entry found)
Compounds with the same elements: Al-Ni-Pt (4 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

Al(Ni4Pt)3

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

8

Structure search

MP

Lattice parameters:

a (Å)

3.6218

b (Å)

3.6218

c (Å)

14.5094

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

190.328

Density (g/cm3)

11.486

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-148.3 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: Al(Ni4Pt)3

1 entry found

Compounds with the same elements: Al-Ni-Pt

4 entries found

Binary compounds in Al-Ni system

13 entries found

Binary compounds in Al-Pt system

No entries found

Binary compounds in Ni-Pt system

5 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

7.52 μB/cell

Averaged magnetic moment

0.47 μB/atom

Magnetic polarization, Js = μ0Ms

0.46 T (= 366.1 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 Al 1a 0.000000 0.000000 0.000000 -0.02 . .
2 Ni 1c 0.500000 0.500000 0.000000 0.30 . .
3 Ni 2h 0.500000 0.500000 0.248761 0.58 . .
4 Ni 2h 0.500000 0.500000 0.500000 0.81 . .
5 Ni 1d 0.500000 0.500000 0.751239 0.58 . .
6 Ni 4i 0.500000 0.000000 0.121939 0.41 . .
7 Ni 4i 0.500000 0.000000 0.375158 0.76 . .
8 Ni 4i 0.500000 0.000000 0.624842 0.76 . .
9 Ni 4i 0.500000 0.000000 0.878061 0.41 . .
10 Ni 4i 0.000000 0.500000 0.121939 0.41 . .
11 Ni 4i 0.000000 0.500000 0.375158 0.76 . .
12 Ni 4i 0.000000 0.500000 0.624842 0.76 . .
13 Ni 4i 0.000000 0.500000 0.878061 0.41 . .
14 Pt 2g 0.000000 0.000000 0.249747 0.31 . .
15 Pt 2g 0.000000 0.000000 0.500000 0.34 . .
16 Pt 1b 0.000000 0.000000 0.750253 0.31 . .
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 Al 1a 2 Ni 1c 2.56 .
1 Al 1a 3 Ni 2h 4.43 .
1 Al 1a 4 Ni 2h 7.69 .
1 Al 1a 5 Ni 1d 4.43 .
1 Al 1a 6 Ni 4i 2.53 .
1 Al 1a 7 Ni 4i 5.74 .
1 Al 1a 8 Ni 4i 5.74 .
1 Al 1a 9 Ni 4i 2.53 .
1 Al 1a 10 Ni 4i 2.53 .
1 Al 1a 11 Ni 4i 5.74 .
1 Al 1a 12 Ni 4i 5.74 .
1 Al 1a 13 Ni 4i 2.53 .
1 Al 1a 14 Pt 2g 3.62 .
1 Al 1a 15 Pt 2g 7.25 .
1 Al 1a 16 Pt 1b 3.62 .
2 Ni 1c 3 Ni 2h 3.61 .
2 Ni 1c 4 Ni 2h 7.25 .
2 Ni 1c 5 Ni 1d 3.61 .
2 Ni 1c 6 Ni 4i 2.53 .
2 Ni 1c 7 Ni 4i 5.74 .
2 Ni 1c 8 Ni 4i 5.74 .
2 Ni 1c 9 Ni 4i 2.53 .
2 Ni 1c 10 Ni 4i 2.53 .
2 Ni 1c 11 Ni 4i 5.74 .
2 Ni 1c 12 Ni 4i 5.74 .
2 Ni 1c 13 Ni 4i 2.53 .
2 Ni 1c 14 Pt 2g 4.44 .
2 Ni 1c 15 Pt 2g 7.69 .
2 Ni 1c 16 Pt 1b 4.44 .
3 Ni 2h 4 Ni 2h 3.65 .
3 Ni 2h 5 Ni 1d 7.22 .
3 Ni 2h 6 Ni 4i 2.58 .
3 Ni 2h 7 Ni 4i 2.58 .
3 Ni 2h 8 Ni 4i 5.75 .
3 Ni 2h 9 Ni 4i 5.68 .
3 Ni 2h 10 Ni 4i 2.58 .
3 Ni 2h 11 Ni 4i 2.58 .
3 Ni 2h 12 Ni 4i 5.75 .
3 Ni 2h 13 Ni 4i 5.68 .
3 Ni 2h 14 Pt 2g 2.56 .
3 Ni 2h 15 Pt 2g 4.46 .
3 Ni 2h 16 Pt 1b 7.67 .
4 Ni 2h 5 Ni 1d 3.65 .
4 Ni 2h 6 Ni 4i 5.78 .
4 Ni 2h 7 Ni 4i 2.56 .
4 Ni 2h 8 Ni 4i 2.56 .
4 Ni 2h 9 Ni 4i 5.78 .
4 Ni 2h 10 Ni 4i 5.78 .
4 Ni 2h 11 Ni 4i 2.56 .
4 Ni 2h 12 Ni 4i 2.56 .
4 Ni 2h 13 Ni 4i 5.78 .
4 Ni 2h 14 Pt 2g 4.44 .
4 Ni 2h 15 Pt 2g 2.56 .
4 Ni 2h 16 Pt 1b 4.44 .
5 Ni 1d 6 Ni 4i 5.68 .
5 Ni 1d 7 Ni 4i 5.75 .
5 Ni 1d 8 Ni 4i 2.58 .
5 Ni 1d 9 Ni 4i 2.58 .
5 Ni 1d 10 Ni 4i 5.68 .
5 Ni 1d 11 Ni 4i 5.75 .
5 Ni 1d 12 Ni 4i 2.58 .
5 Ni 1d 13 Ni 4i 2.58 .
5 Ni 1d 14 Pt 2g 7.67 .
5 Ni 1d 15 Pt 2g 4.46 .
5 Ni 1d 16 Pt 1b 2.56 .
6 Ni 4i 7 Ni 4i 3.67 .
6 Ni 4i 8 Ni 4i 7.21 .
6 Ni 4i 9 Ni 4i 3.54 .
6 Ni 4i 10 Ni 4i 2.56 .
6 Ni 4i 11 Ni 4i 4.48 .
6 Ni 4i 12 Ni 4i 7.65 .
6 Ni 4i 13 Ni 4i 4.37 .
6 Ni 4i 14 Pt 2g 2.59 .
6 Ni 4i 15 Pt 2g 5.78 .
6 Ni 4i 16 Pt 1b 5.69 .
7 Ni 4i 8 Ni 4i 3.62 .
7 Ni 4i 9 Ni 4i 7.21 .
7 Ni 4i 10 Ni 4i 4.48 .
7 Ni 4i 11 Ni 4i 2.56 .
7 Ni 4i 12 Ni 4i 4.44 .
7 Ni 4i 13 Ni 4i 7.65 .
7 Ni 4i 14 Pt 2g 2.57 .
7 Ni 4i 15 Pt 2g 2.56 .
7 Ni 4i 16 Pt 1b 5.74 .
8 Ni 4i 9 Ni 4i 3.67 .
8 Ni 4i 10 Ni 4i 7.65 .
8 Ni 4i 11 Ni 4i 4.44 .
8 Ni 4i 12 Ni 4i 2.56 .
8 Ni 4i 13 Ni 4i 4.48 .
8 Ni 4i 14 Pt 2g 5.74 .
8 Ni 4i 15 Pt 2g 2.56 .
8 Ni 4i 16 Pt 1b 2.57 .
9 Ni 4i 10 Ni 4i 4.37 .
9 Ni 4i 11 Ni 4i 7.65 .
9 Ni 4i 12 Ni 4i 4.48 .
9 Ni 4i 13 Ni 4i 2.56 .
9 Ni 4i 14 Pt 2g 5.69 .
9 Ni 4i 15 Pt 2g 5.78 .
9 Ni 4i 16 Pt 1b 2.59 .
10 Ni 4i 11 Ni 4i 3.67 .
10 Ni 4i 12 Ni 4i 7.21 .
10 Ni 4i 13 Ni 4i 3.54 .
10 Ni 4i 14 Pt 2g 2.59 .
10 Ni 4i 15 Pt 2g 5.78 .
10 Ni 4i 16 Pt 1b 5.69 .
11 Ni 4i 12 Ni 4i 3.62 .
11 Ni 4i 13 Ni 4i 7.21 .
11 Ni 4i 14 Pt 2g 2.57 .
11 Ni 4i 15 Pt 2g 2.56 .
11 Ni 4i 16 Pt 1b 5.74 .
12 Ni 4i 13 Ni 4i 3.67 .
12 Ni 4i 14 Pt 2g 5.74 .
12 Ni 4i 15 Pt 2g 2.56 .
12 Ni 4i 16 Pt 1b 2.57 .
13 Ni 4i 14 Pt 2g 5.69 .
13 Ni 4i 15 Pt 2g 5.78 .
13 Ni 4i 16 Pt 1b 2.59 .
14 Pt 2g 15 Pt 2g 3.63 .
14 Pt 2g 16 Pt 1b 7.25 .
15 Pt 2g 16 Pt 1b 3.63 .
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-1229119
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