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CsGa5Pt2

Alexandria ALEX

Alex-ID: agm005882897 · Space group: Immm (#71)

Basic Information

Formula
CsGa5Pt2
Alex-ID
agm005882897
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
192.45
ų
Cell a
4.3215
Å
Cell b
7.3649
Å
Cell c
7.4021
Å
α angle
119.83
°
β angle
106.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsGa5Pt2
Cs
1.00 · 12.5%
Ga
5.00 · 62.5%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0665
eV/atom
Formation energy
-0.3992
eV/atom
Corrected total energy
-31.3727
eV
Raw total energy
-31.3727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0785
eV
DOS at Fermi level
3.8016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_56_spg71

Decomposition

Cs8Ga11 Ga2Pt Cs

Computed at

2023-08-25 05:47:50

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: agm005882897).

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 agm005882897
data_agm005882897
_cell_length_a     4.32150
_cell_length_b     7.36495
_cell_length_c     7.40211
_cell_angle_alpha  119.83406
_cell_angle_beta   106.97233
_cell_angle_gamma  90.00000
_cell_volume       192.44966
_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
  Ga1 Ga 0.00000 0.50000 0.00000 1.00000
  Ga2 Ga 0.31087 0.50721 0.62174 1.00000
  Ga3 Ga 0.68913 0.49279 0.37826 1.00000
  Ga4 Ga 0.68913 0.88547 0.37826 1.00000
  Ga5 Ga 0.31087 0.11453 0.62174 1.00000
  Pt1 Pt 0.19854 0.69854 0.39708 1.00000
  Pt2 Pt 0.80146 0.30146 0.60292 1.00000
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