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Cs(BiPt)2

Alexandria ALEX

Alex-ID: agm005506722 · Space group: P4/mbm (#127)

Basic Information

Formula
Cs(BiPt)2
Alex-ID
agm005506722
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
273.69
ų
Cell a
8.9881
Å
Cell b
8.9881
Å
Cell c
3.3879
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(BiPt)2
Cs
2.00 · 20.0%
Bi
4.00 · 40.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3109
eV/atom
Formation energy
-0.0209
eV/atom
Corrected total energy
-41.7982
eV
Raw total energy
-41.7982
eV

Electronic Structure

Indirect band gap
0.1317
eV
Direct band gap
0.2062
eV
DOS at Fermi level
2.4812
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

Cs(BiPt)2

Computed at

2023-03-20 05:18:26.567082

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: agm005506722).

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 agm005506722
data_agm005506722
_cell_length_a     8.98806
_cell_length_b     8.98806
_cell_length_c     3.38792
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       273.69378
_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 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.64289 0.14289 0.50000 1.00000
  Bi2 Bi 0.85711 0.64289 0.50000 1.00000
  Bi3 Bi 0.35711 0.85711 0.50000 1.00000
  Bi4 Bi 0.14289 0.35711 0.50000 1.00000
  Pt1 Pt 0.87970 0.37970 0.00000 1.00000
  Pt2 Pt 0.62030 0.87970 0.00000 1.00000
  Pt3 Pt 0.12030 0.62030 0.00000 1.00000
  Pt4 Pt 0.37970 0.12030 0.00000 1.00000
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