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CsAl3Ga5

Alexandria ALEX

Alex-ID: agm072263191 · Space group: P6/mmm (#191)

Basic Information

Formula
CsAl3Ga5
Alex-ID
agm072263191
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
205.10
ų
Cell a
5.6142
Å
Cell b
5.6142
Å
Cell c
7.5136
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAl3Ga5
Cs
1.00 · 11.1%
Al
3.00 · 33.3%
Ga
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1471
eV/atom
Formation energy
0.0585
eV/atom
Corrected total energy
-26.7130
eV
Raw total energy
-26.7130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5857
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

Al19Ga CsGa7 CsGa3

Computed at

2024-09-23 11:48:48.432486

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: agm072263191).

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 agm072263191
data_agm072263191
_cell_length_a     5.61423
_cell_length_b     5.61423
_cell_length_c     7.51356
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       205.09564
_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
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Al3 Al 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Ga2 Ga 0.66667 0.33333 0.80400 1.00000
  Ga3 Ga 0.33333 0.66667 0.19600 1.00000
  Ga4 Ga 0.33333 0.66667 0.80400 1.00000
  Ga5 Ga 0.66667 0.33333 0.19600 1.00000
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