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Ca12GaNi6

Alexandria ALEX

Alex-ID: agm006129451 · Space group: Im-3 (#204)

Basic Information

Formula
Ca12GaNi6
Alex-ID
agm006129451
Elements
3
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
510.42
ų
Cell a
8.7200
Å
Cell b
8.7200
Å
Cell c
8.7200
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca12GaNi6
Ca
12.00 · 63.2%
Ga
1.00 · 5.3%
Ni
6.00 · 31.6%

Energy & Stability

Energy above hull
0.0794
eV/atom
Formation energy
-0.1014
eV/atom
Corrected total energy
-63.6843
eV
Raw total energy
-63.6843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.1410
Total magnetisation
1.4509
μB

Additional Information

Prototype ID

AB6C12_0_spg204

Decomposition

Ca2GaNi2 Ca2Ni Ca28Ga11

Computed at

2023-08-25 13:25:06.348134

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006129451).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006129451
data_agm006129451
_cell_length_a     8.72000
_cell_length_b     8.72000
_cell_length_c     8.72000
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       510.42045
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.30469 0.12091 0.81623 1.00000
  Ca2 Ca 0.30469 0.48846 0.18377 1.00000
  Ca3 Ca 0.69531 0.51154 0.81623 1.00000
  Ca4 Ca 0.69531 0.87909 0.18377 1.00000
  Ca5 Ca 0.12091 0.81623 0.30469 1.00000
  Ca6 Ca 0.48846 0.18377 0.30469 1.00000
  Ca7 Ca 0.51154 0.81623 0.69531 1.00000
  Ca8 Ca 0.87909 0.18377 0.69531 1.00000
  Ca9 Ca 0.81623 0.30469 0.12091 1.00000
  Ca10 Ca 0.18377 0.30469 0.48846 1.00000
  Ca11 Ca 0.81623 0.69531 0.51154 1.00000
  Ca12 Ca 0.18377 0.69531 0.87909 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.38615 0.50000 0.88615 1.00000
  Ni2 Ni 0.61385 0.50000 0.11385 1.00000
  Ni3 Ni 0.50000 0.88615 0.38615 1.00000
  Ni4 Ni 0.50000 0.11385 0.61385 1.00000
  Ni5 Ni 0.88615 0.38615 0.50000 1.00000
  Ni6 Ni 0.11385 0.61385 0.50000 1.00000
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