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Ca6Si2Bi

Alexandria ALEX

Alex-ID: agm005696309 · Space group: Immm (#71)

Basic Information

Formula
Ca6Si2Bi
Alex-ID
agm005696309
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
541.01
ų
Cell a
8.9074
Å
Cell b
8.9074
Å
Cell c
8.9074
Å
α angle
105.23
°
β angle
109.51
°
γ angle
113.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6Si2Bi
Ca
12.00 · 66.7%
Si
4.00 · 22.2%
Bi
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0531
eV/atom
Formation energy
-0.5128
eV/atom
Corrected total energy
-62.7094
eV
Raw total energy
-62.7094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0257
eV
DOS at Fermi level
9.3815
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

Ca5Si2Bi Ca

Computed at

2023-07-09 13:23:10.117438

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: agm005696309).

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 agm005696309
data_agm005696309
_cell_length_a     8.90743
_cell_length_b     8.90743
_cell_length_c     8.90743
_cell_angle_alpha  105.22716
_cell_angle_beta   109.50973
_cell_angle_gamma  113.79005
_cell_volume       541.00941
_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 0.53377 0.72316 0.81061 1.00000
  Ca2 Ca 0.46623 0.27684 0.18939 1.00000
  Ca3 Ca 0.08744 0.27684 0.81061 1.00000
  Ca4 Ca 0.91256 0.72316 0.18939 1.00000
  Ca5 Ca 0.78100 0.76741 0.54841 1.00000
  Ca6 Ca 0.21900 0.23259 0.45159 1.00000
  Ca7 Ca 0.21900 0.76741 0.98641 1.00000
  Ca8 Ca 0.78100 0.23259 0.01359 1.00000
  Ca9 Ca 0.70170 0.38226 0.68056 1.00000
  Ca10 Ca 0.29830 0.61774 0.31944 1.00000
  Ca11 Ca 0.29830 0.97885 0.68056 1.00000
  Ca12 Ca 0.70170 0.02114 0.31944 1.00000
  Si1 Si 0.50000 0.38951 0.88951 1.00000
  Si2 Si 0.50000 0.61049 0.11049 1.00000
  Si3 Si 0.62099 0.00000 0.62099 1.00000
  Si4 Si 0.37901 1.00000 0.37901 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
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