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Cs3Bi2Pd

Alexandria ALEX

Alex-ID: agm005875868 · Space group: Ibam (#72)

Basic Information

Formula
Cs3Bi2Pd
Alex-ID
agm005875868
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
617.59
ų
Cell a
7.8261
Å
Cell b
10.1784
Å
Cell c
10.0659
Å
α angle
120.37
°
β angle
112.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Bi2Pd
Cs
6.00 · 50.0%
Bi
4.00 · 33.3%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0981
eV/atom
Formation energy
-0.2713
eV/atom
Corrected total energy
-34.3042
eV
Raw total energy
-34.3042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0272
eV
DOS at Fermi level
5.3195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_353_spg72

Decomposition

CsBiPd Cs3Bi Cs2Bi2Pd

Computed at

2023-08-24 04:34:34.554748

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: agm005875868).

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 agm005875868
data_agm005875868
_cell_length_a     7.82609
_cell_length_b     10.17844
_cell_length_c     10.06595
_cell_angle_alpha  120.37038
_cell_angle_beta   112.87617
_cell_angle_gamma  89.99999
_cell_volume       617.59442
_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 0.75000 0.50000 0.00000 1.00000
  Cs2 Cs 0.25000 0.50000 0.00000 1.00000
  Cs3 Cs 0.69229 0.04433 0.38458 1.00000
  Cs4 Cs 0.19229 0.34024 0.38458 1.00000
  Cs5 Cs 0.80771 0.65976 0.61542 1.00000
  Cs6 Cs 0.30771 0.95567 0.61542 1.00000
  Bi1 Bi 0.44874 0.77085 0.89748 1.00000
  Bi2 Bi 0.55126 0.22915 0.10252 1.00000
  Bi3 Bi 0.05126 0.87337 0.10252 1.00000
  Bi4 Bi 0.94874 0.12663 0.89748 1.00000
  Pd1 Pd 0.25000 0.00000 0.00000 1.00000
  Pd2 Pd 0.75000 0.00000 0.00000 1.00000
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