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Cs4Ga8Ni

Alexandria ALEX

Alex-ID: agm097741848 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Cs4Ga8Ni
Alex-ID
agm097741848
Elements
3
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
429.25
ų
Cell a
8.7811
Å
Cell b
8.7811
Å
Cell c
6.4281
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Ga8Ni
Cs
4.00 · 30.8%
Ga
8.00 · 61.5%
Ni
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1373
eV/atom
Formation energy
-0.0725
eV/atom
Corrected total energy
-34.3865
eV
Raw total energy
-34.3865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.3806
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C8_791_spg191

Decomposition

Cs8Ga11 Ga3Ni2 CsGa3

Computed at

2025-06-17 11:42:20

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: agm097741848).

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 agm097741848
data_agm097741848
_cell_length_a     8.78107
_cell_length_b     8.78107
_cell_length_c     6.42806
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       429.24539
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00000 0.50000 0.00000 1.00000
  Cs3 Cs 0.50000 0.00000 0.00000 1.00000
  Cs4 Cs 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.16702 0.33403 0.50000 1.00000
  Ga2 Ga 0.16702 0.83298 0.50000 1.00000
  Ga3 Ga 0.66667 0.33333 0.50000 1.00000
  Ga4 Ga 0.66597 0.83298 0.50000 1.00000
  Ga5 Ga 0.33403 0.16702 0.50000 1.00000
  Ga6 Ga 0.33333 0.66667 0.50000 1.00000
  Ga7 Ga 0.83298 0.16702 0.50000 1.00000
  Ga8 Ga 0.83298 0.66597 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
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