Material:

Al4Ni12C

ID:

MMD-3310

Explore database:

Compounds with the same formula: Al4Ni12C (1 entry found)
Compounds with the same elements: Al-Ni-C (3 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

Al4Ni12C

The number of formula units per unit cell

1

The total number of atoms per unit cell

17

The number of inequivalent sites per unit cell

8

Structure search

MP

Lattice parameters:

a (Å)

3.6704

b (Å)

3.6704

c (Å)

14.0485

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

189.256

Density (g/cm3)

7.232

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-374.4 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: Al4Ni12C

1 entry found

Compounds with the same elements: Al-Ni-C

3 entries found

Binary compounds in Al-Ni system

13 entries found

Binary compounds in Al-C system

No entries found

Binary compounds in Ni-C system

1 entry found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.73 μB/cell

Averaged magnetic moment

0.04 μB/atom

Magnetic polarization, Js = μ0Ms

0.04 T (= 31.8 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 2g 0.000000 0.000000 0.861609 -0.00 . .
2 Al 2g 0.000000 0.000000 0.138391 -0.00 . .
3 Al 2g 0.000000 0.000000 0.378278 -0.01 . .
4 Al 2g 0.000000 0.000000 0.621722 -0.01 . .
5 Ni 2h 0.500000 0.500000 0.868421 0.01 . .
6 Ni 2h 0.500000 0.500000 0.131579 0.01 . .
7 Ni 2h 0.500000 0.500000 0.375174 0.14 . .
8 Ni 2h 0.500000 0.500000 0.624826 0.14 . .
9 Ni 2f 0.500000 0.000000 0.000000 -0.00 . .
10 Ni 2f 0.500000 0.000000 0.254779 0.06 . .
11 Ni 4i 0.500000 0.000000 0.500000 0.15 . .
12 Ni 4i 0.500000 0.000000 0.745221 0.06 . .
13 Ni 4i 0.000000 0.500000 0.000000 -0.00 . .
14 Ni 4i 0.000000 0.500000 0.254779 0.06 . .
15 Ni 2e 0.000000 0.500000 0.500000 0.15 . .
16 Ni 2e 0.000000 0.500000 0.745221 0.06 . .
17 C 1c 0.500000 0.500000 0.000000 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 Al 2g 2 Al 2g 3.89 .
1 Al 2g 3 Al 2g 6.79 .
1 Al 2g 4 Al 2g 3.37 .
1 Al 2g 5 Ni 2h 2.60 .
1 Al 2g 6 Ni 2h 4.60 .
1 Al 2g 7 Ni 2h 7.31 .
1 Al 2g 8 Ni 2h 4.22 .
1 Al 2g 9 Ni 2f 2.67 .
1 Al 2g 10 Ni 2f 5.82 .
1 Al 2g 11 Ni 4i 5.40 .
1 Al 2g 12 Ni 4i 2.46 .
1 Al 2g 13 Ni 4i 2.67 .
1 Al 2g 14 Ni 4i 5.82 .
1 Al 2g 15 Ni 2e 5.40 .
1 Al 2g 16 Ni 2e 2.46 .
1 Al 2g 17 C 1c 3.24 .
2 Al 2g 3 Al 2g 3.37 .
2 Al 2g 4 Al 2g 6.79 .
2 Al 2g 5 Ni 2h 4.60 .
2 Al 2g 6 Ni 2h 2.60 .
2 Al 2g 7 Ni 2h 4.22 .
2 Al 2g 8 Ni 2h 7.31 .
2 Al 2g 9 Ni 2f 2.67 .
2 Al 2g 10 Ni 2f 2.46 .
2 Al 2g 11 Ni 4i 5.40 .
2 Al 2g 12 Ni 4i 5.82 .
2 Al 2g 13 Ni 4i 2.67 .
2 Al 2g 14 Ni 4i 2.46 .
2 Al 2g 15 Ni 2e 5.40 .
2 Al 2g 16 Ni 2e 5.82 .
2 Al 2g 17 C 1c 3.24 .
3 Al 2g 4 Al 2g 3.42 .
3 Al 2g 5 Ni 2h 7.36 .
3 Al 2g 6 Ni 2h 4.33 .
3 Al 2g 7 Ni 2h 2.60 .
3 Al 2g 8 Ni 2h 4.33 .
3 Al 2g 9 Ni 2f 5.62 .
3 Al 2g 10 Ni 2f 2.53 .
3 Al 2g 11 Ni 4i 2.51 .
3 Al 2g 12 Ni 4i 5.47 .
3 Al 2g 13 Ni 4i 5.62 .
3 Al 2g 14 Ni 4i 2.53 .
3 Al 2g 15 Ni 2e 2.51 .
3 Al 2g 16 Ni 2e 5.47 .
3 Al 2g 17 C 1c 5.91 .
4 Al 2g 5 Ni 2h 4.33 .
4 Al 2g 6 Ni 2h 7.36 .
4 Al 2g 7 Ni 2h 4.33 .
4 Al 2g 8 Ni 2h 2.60 .
4 Al 2g 9 Ni 2f 5.62 .
4 Al 2g 10 Ni 2f 5.47 .
4 Al 2g 11 Ni 4i 2.51 .
4 Al 2g 12 Ni 4i 2.53 .
4 Al 2g 13 Ni 4i 5.62 .
4 Al 2g 14 Ni 4i 5.47 .
4 Al 2g 15 Ni 2e 2.51 .
4 Al 2g 16 Ni 2e 2.53 .
4 Al 2g 17 C 1c 5.91 .
5 Ni 2h 6 Ni 2h 3.70 .
5 Ni 2h 7 Ni 2h 6.93 .
5 Ni 2h 8 Ni 2h 3.42 .
5 Ni 2h 9 Ni 2f 2.60 .
5 Ni 2h 10 Ni 2f 5.73 .
5 Ni 2h 11 Ni 4i 5.49 .
5 Ni 2h 12 Ni 4i 2.52 .
5 Ni 2h 13 Ni 4i 2.60 .
5 Ni 2h 14 Ni 4i 5.73 .
5 Ni 2h 15 Ni 2e 5.49 .
5 Ni 2h 16 Ni 2e 2.52 .
5 Ni 2h 17 C 1c 1.85 .
6 Ni 2h 7 Ni 2h 3.42 .
6 Ni 2h 8 Ni 2h 6.93 .
6 Ni 2h 9 Ni 2f 2.60 .
6 Ni 2h 10 Ni 2f 2.52 .
6 Ni 2h 11 Ni 4i 5.49 .
6 Ni 2h 12 Ni 4i 5.73 .
6 Ni 2h 13 Ni 4i 2.60 .
6 Ni 2h 14 Ni 4i 2.52 .
6 Ni 2h 15 Ni 2e 5.49 .
6 Ni 2h 16 Ni 2e 5.73 .
6 Ni 2h 17 C 1c 1.85 .
7 Ni 2h 8 Ni 2h 3.51 .
7 Ni 2h 9 Ni 2f 5.58 .
7 Ni 2h 10 Ni 2f 2.50 .
7 Ni 2h 11 Ni 4i 2.54 .
7 Ni 2h 12 Ni 4i 5.51 .
7 Ni 2h 13 Ni 4i 5.58 .
7 Ni 2h 14 Ni 4i 2.50 .
7 Ni 2h 15 Ni 2e 2.54 .
7 Ni 2h 16 Ni 2e 5.51 .
7 Ni 2h 17 C 1c 5.27 .
8 Ni 2h 9 Ni 2f 5.58 .
8 Ni 2h 10 Ni 2f 5.51 .
8 Ni 2h 11 Ni 4i 2.54 .
8 Ni 2h 12 Ni 4i 2.50 .
8 Ni 2h 13 Ni 4i 5.58 .
8 Ni 2h 14 Ni 4i 5.51 .
8 Ni 2h 15 Ni 2e 2.54 .
8 Ni 2h 16 Ni 2e 2.50 .
8 Ni 2h 17 C 1c 5.27 .
9 Ni 2f 10 Ni 2f 3.58 .
9 Ni 2f 11 Ni 4i 7.02 .
9 Ni 2f 12 Ni 4i 3.58 .
9 Ni 2f 13 Ni 4i 2.60 .
9 Ni 2f 14 Ni 4i 4.42 .
9 Ni 2f 15 Ni 2e 7.49 .
9 Ni 2f 16 Ni 2e 4.42 .
9 Ni 2f 17 C 1c 1.84 .
10 Ni 2f 11 Ni 4i 3.44 .
10 Ni 2f 12 Ni 4i 6.89 .
10 Ni 2f 13 Ni 4i 4.42 .
10 Ni 2f 14 Ni 4i 2.60 .
10 Ni 2f 15 Ni 2e 4.31 .
10 Ni 2f 16 Ni 2e 7.36 .
10 Ni 2f 17 C 1c 4.02 .
11 Ni 4i 12 Ni 4i 3.44 .
11 Ni 4i 13 Ni 4i 7.49 .
11 Ni 4i 14 Ni 4i 4.31 .
11 Ni 4i 15 Ni 2e 2.60 .
11 Ni 4i 16 Ni 2e 4.31 .
11 Ni 4i 17 C 1c 7.26 .
12 Ni 4i 13 Ni 4i 4.42 .
12 Ni 4i 14 Ni 4i 7.36 .
12 Ni 4i 15 Ni 2e 4.31 .
12 Ni 4i 16 Ni 2e 2.60 .
12 Ni 4i 17 C 1c 4.02 .
13 Ni 4i 14 Ni 4i 3.58 .
13 Ni 4i 15 Ni 2e 7.02 .
13 Ni 4i 16 Ni 2e 3.58 .
13 Ni 4i 17 C 1c 1.84 .
14 Ni 4i 15 Ni 2e 3.44 .
14 Ni 4i 16 Ni 2e 6.89 .
14 Ni 4i 17 C 1c 4.02 .
15 Ni 2e 16 Ni 2e 3.44 .
15 Ni 2e 17 C 1c 7.26 .
16 Ni 2e 17 C 1c 4.02 .
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-1228788
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