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Cs2BiPt

Alexandria ALEX

Alex-ID: agm005688244 · Space group: P2_1/m (#11)

Basic Information

Formula
Cs2BiPt
Alex-ID
agm005688244
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
371.37
ų
Cell a
4.9636
Å
Cell b
6.9233
Å
Cell c
10.9392
Å
α angle
81.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2BiPt
Cs
4.00 · 50.0%
Bi
2.00 · 25.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0582
eV/atom
Formation energy
-0.2555
eV/atom
Corrected total energy
-25.4073
eV
Raw total energy
-25.4073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
5.0230
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7726_spg11

Decomposition

CsBiPt Cs2Pt3 Cs3Bi

Computed at

2023-07-11 23:17:34.379975

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: agm005688244).

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 agm005688244
data_agm005688244
_cell_length_a     4.96358
_cell_length_b     6.92329
_cell_length_c     10.93920
_cell_angle_alpha  81.07444
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       371.36608
_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 0.25000 0.26103 0.40860 1.00000
  Cs2 Cs 0.75000 0.73897 0.59140 1.00000
  Cs3 Cs 0.75000 0.22288 0.06244 1.00000
  Cs4 Cs 0.25000 0.77712 0.93756 1.00000
  Bi1 Bi 0.75000 0.69482 0.23973 1.00000
  Bi2 Bi 0.25000 0.30518 0.76027 1.00000
  Pt1 Pt 0.25000 0.82056 0.26680 1.00000
  Pt2 Pt 0.75000 0.17944 0.73320 1.00000
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