Material:

Al3Ni9C

ID:

MMD-3321

Explore database:

Compounds with the same formula: Al3Ni9C (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

Al3Ni9C

The number of formula units per unit cell

1

The total number of atoms per unit cell

13

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

3.6952

b (Å)

3.6952

c (Å)

10.5433

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

143.961

Density (g/cm3)

7.165

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-362.1 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: Al3Ni9C

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

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 Al 2g 0.000000 0.000000 0.813990 0.00 . .
2 Al 2g 0.000000 0.000000 0.186010 0.00 . .
3 Al 1b 0.000000 0.000000 0.500000 0.00 . .
4 Ni 2h 0.500000 0.500000 0.823679 -0.00 . .
5 Ni 2h 0.500000 0.500000 0.176321 -0.00 . .
6 Ni 1d 0.500000 0.500000 0.500000 0.00 . .
7 Ni 2f 0.500000 0.000000 0.000000 -0.00 . .
8 Ni 2f 0.500000 0.000000 0.340181 -0.00 . .
9 Ni 4i 0.500000 0.000000 0.659819 -0.00 . .
10 Ni 4i 0.000000 0.500000 0.000000 -0.00 . .
11 Ni 4i 0.000000 0.500000 0.340181 -0.00 . .
12 Ni 4i 0.000000 0.500000 0.659819 -0.00 . .
13 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 3.92 .
1 Al 2g 3 Al 1b 3.31 .
1 Al 2g 4 Ni 2h 2.61 .
1 Al 2g 5 Ni 2h 4.63 .
1 Al 2g 6 Ni 1d 4.22 .
1 Al 2g 7 Ni 2f 2.69 .
1 Al 2g 8 Ni 2f 5.33 .
1 Al 2g 9 Ni 4i 2.46 .
1 Al 2g 10 Ni 4i 2.69 .
1 Al 2g 11 Ni 4i 5.33 .
1 Al 2g 12 Ni 4i 2.46 .
1 Al 2g 13 C 1c 3.27 .
2 Al 2g 3 Al 1b 3.31 .
2 Al 2g 4 Ni 2h 4.63 .
2 Al 2g 5 Ni 2h 2.61 .
2 Al 2g 6 Ni 1d 4.22 .
2 Al 2g 7 Ni 2f 2.69 .
2 Al 2g 8 Ni 2f 2.46 .
2 Al 2g 9 Ni 4i 5.33 .
2 Al 2g 10 Ni 4i 2.69 .
2 Al 2g 11 Ni 4i 2.46 .
2 Al 2g 12 Ni 4i 5.33 .
2 Al 2g 13 C 1c 3.27 .
3 Al 1b 4 Ni 2h 4.30 .
3 Al 1b 5 Ni 2h 4.30 .
3 Al 1b 6 Ni 1d 2.61 .
3 Al 1b 7 Ni 2f 5.59 .
3 Al 1b 8 Ni 2f 2.50 .
3 Al 1b 9 Ni 4i 2.50 .
3 Al 1b 10 Ni 4i 5.59 .
3 Al 1b 11 Ni 4i 2.50 .
3 Al 1b 12 Ni 4i 2.50 .
3 Al 1b 13 C 1c 5.88 .
4 Ni 2h 5 Ni 2h 3.72 .
4 Ni 2h 6 Ni 1d 3.41 .
4 Ni 2h 7 Ni 2f 2.62 .
4 Ni 2h 8 Ni 2f 5.42 .
4 Ni 2h 9 Ni 4i 2.53 .
4 Ni 2h 10 Ni 4i 2.62 .
4 Ni 2h 11 Ni 4i 5.42 .
4 Ni 2h 12 Ni 4i 2.53 .
4 Ni 2h 13 C 1c 1.86 .
5 Ni 2h 6 Ni 1d 3.41 .
5 Ni 2h 7 Ni 2f 2.62 .
5 Ni 2h 8 Ni 2f 2.53 .
5 Ni 2h 9 Ni 4i 5.42 .
5 Ni 2h 10 Ni 4i 2.62 .
5 Ni 2h 11 Ni 4i 2.53 .
5 Ni 2h 12 Ni 4i 5.42 .
5 Ni 2h 13 C 1c 1.86 .
6 Ni 1d 7 Ni 2f 5.59 .
6 Ni 1d 8 Ni 2f 2.50 .
6 Ni 1d 9 Ni 4i 2.50 .
6 Ni 1d 10 Ni 4i 5.59 .
6 Ni 1d 11 Ni 4i 2.50 .
6 Ni 1d 12 Ni 4i 2.50 .
6 Ni 1d 13 C 1c 5.27 .
7 Ni 2f 8 Ni 2f 3.59 .
7 Ni 2f 9 Ni 4i 3.59 .
7 Ni 2f 10 Ni 4i 2.61 .
7 Ni 2f 11 Ni 4i 4.44 .
7 Ni 2f 12 Ni 4i 4.44 .
7 Ni 2f 13 C 1c 1.85 .
8 Ni 2f 9 Ni 4i 3.37 .
8 Ni 2f 10 Ni 4i 4.44 .
8 Ni 2f 11 Ni 4i 2.61 .
8 Ni 2f 12 Ni 4i 4.26 .
8 Ni 2f 13 C 1c 4.03 .
9 Ni 4i 10 Ni 4i 4.44 .
9 Ni 4i 11 Ni 4i 4.26 .
9 Ni 4i 12 Ni 4i 2.61 .
9 Ni 4i 13 C 1c 4.03 .
10 Ni 4i 11 Ni 4i 3.59 .
10 Ni 4i 12 Ni 4i 3.59 .
10 Ni 4i 13 C 1c 1.85 .
11 Ni 4i 12 Ni 4i 3.37 .
11 Ni 4i 13 C 1c 4.03 .
12 Ni 4i 13 C 1c 4.03 .
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-1229029
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