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Cs5AlGa6

Alexandria ALEX

Alex-ID: agm006136142 · Space group: C2/m (#12)

Basic Information

Formula
Cs5AlGa6
Alex-ID
agm006136142
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
556.87
ų
Cell a
8.8182
Å
Cell b
8.8498
Å
Cell c
8.9162
Å
α angle
60.25
°
β angle
78.91
°
γ angle
67.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5AlGa6
Cs
5.00 · 41.7%
Al
1.00 · 8.3%
Ga
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2155
eV/atom
Formation energy
0.0750
eV/atom
Corrected total energy
-25.3040
eV
Raw total energy
-25.3040
eV

Electronic Structure

Indirect band gap
0.3856
eV
Direct band gap
0.5517
eV
DOS at Fermi level
-0.2434
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_27_spg12

Decomposition

Cs8Ga11 Cs Al

Computed at

2023-08-17 20:02:45.934895

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: agm006136142).

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 agm006136142
data_agm006136142
_cell_length_a     8.81819
_cell_length_b     8.84984
_cell_length_c     8.91620
_cell_angle_alpha  60.24614
_cell_angle_beta   78.91101
_cell_angle_gamma  67.19788
_cell_volume       556.87365
_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 0.50000 0.18365 0.63270 1.00000
  Cs2 Cs 0.00000 0.65597 0.68805 1.00000
  Cs3 Cs 1.00000 0.34403 0.31195 1.00000
  Cs4 Cs 0.50000 0.50000 0.00000 1.00000
  Cs5 Cs 0.50000 0.81635 0.36730 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.80564 0.85949 1.00000 1.00000
  Ga2 Ga 0.82897 0.03858 0.24164 1.00000
  Ga3 Ga 0.17102 0.71979 0.24164 1.00000
  Ga4 Ga 0.17103 0.96142 0.75836 1.00000
  Ga5 Ga 0.82898 0.28021 0.75836 1.00000
  Ga6 Ga 0.19436 0.14051 0.00000 1.00000
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