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CaSi2Bi

Alexandria ALEX

Alex-ID: agm002019796 · Space group: C2/m (#12)

Basic Information

Formula
CaSi2Bi
Alex-ID
agm002019796
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.38
ų
Cell a
3.8058
Å
Cell b
6.3935
Å
Cell c
8.9543
Å
α angle
79.70
°
β angle
77.44
°
γ angle
72.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSi2Bi
Ca
2.00 · 25.0%
Si
4.00 · 50.0%
Bi
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1875
eV/atom
Formation energy
-0.2005
eV/atom
Corrected total energy
-35.0618
eV
Raw total energy
-35.0618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
2.2834
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6526_spg12

Decomposition

Ca11Bi10 Si CaBi2

Computed at

2021-11-13 07:03:59.838877

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: agm002019796).

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 agm002019796
data_agm002019796
_cell_length_a     3.80582
_cell_length_b     6.39346
_cell_length_c     8.95430
_cell_angle_alpha  79.69611
_cell_angle_beta   77.43781
_cell_angle_gamma  72.57350
_cell_volume       201.38370
_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
  Ca1 Ca 0.91075 0.35698 0.82538 1.00000
  Ca2 Ca 0.08925 0.64302 0.17462 1.00000
  Si1 Si 0.21669 0.74904 0.82282 1.00000
  Si2 Si 0.78331 0.25096 0.17718 1.00000
  Si3 Si 0.58715 0.96178 0.86759 1.00000
  Si4 Si 0.41285 0.03822 0.13241 1.00000
  Bi1 Bi 0.37144 0.76410 0.50198 1.00000
  Bi2 Bi 0.62856 0.23590 0.49802 1.00000
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