Navigation

HEAS Data Platform · Materials Science Database

Cs3(BiPt)2

Alexandria ALEX

Alex-ID: agm009754261 · Space group: C2/m (#12)

Basic Information

Formula
Cs3(BiPt)2
Alex-ID
agm009754261
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
347.63
ų
Cell a
7.5587
Å
Cell b
7.5587
Å
Cell c
9.6613
Å
α angle
78.38
°
β angle
78.38
°
γ angle
40.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(BiPt)2
Cs
3.00 · 42.9%
Bi
2.00 · 28.6%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1425
eV/atom
Formation energy
-0.1798
eV/atom
Corrected total energy
-23.7660
eV
Raw total energy
-23.7659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4062
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_25_spg12

Decomposition

CsBiPt Cs2Pt3 Cs3Bi

Computed at

2024-03-10 13:28:47.886731

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: agm009754261).

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 agm009754261
data_agm009754261
_cell_length_a     7.55871
_cell_length_b     7.55871
_cell_length_c     9.66125
_cell_angle_alpha  78.38053
_cell_angle_beta   78.38053
_cell_angle_gamma  40.14892
_cell_volume       347.62859
_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 0.22080 0.22080 0.82663 1.00000
  Cs2 Cs 0.00000 0.00000 0.50000 1.00000
  Cs3 Cs 0.77920 0.77920 0.17337 1.00000
  Bi1 Bi 0.49818 0.49818 0.83583 1.00000
  Bi2 Bi 0.50182 0.50182 0.16417 1.00000
  Pt1 Pt 0.04288 0.04288 0.11871 1.00000
  Pt2 Pt 0.95712 0.95712 0.88129 1.00000
Get direct link