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Ca(SiBi)2

Alexandria ALEX

Alex-ID: agm002946331 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca(SiBi)2
Alex-ID
agm002946331
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
128.06
ų
Cell a
3.5546
Å
Cell b
3.5546
Å
Cell c
10.4424
Å
α angle
80.20
°
β angle
80.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(SiBi)2
Ca
1.00 · 20.0%
Si
2.00 · 40.0%
Bi
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3420
eV/atom
Formation energy
0.0182
eV/atom
Corrected total energy
-20.5190
eV
Raw total energy
-20.5190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
2.1814
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_168_spg139

Decomposition

Si CaBi2

Computed at

2017-06-17 11:46:32

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: agm002946331).

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 agm002946331
data_agm002946331
_cell_length_a     3.55463
_cell_length_b     3.55463
_cell_length_c     10.44238
_cell_angle_alpha  80.20044
_cell_angle_beta   80.20044
_cell_angle_gamma  90.00000
_cell_volume       128.06415
_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 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.75000 0.25000 0.50000 1.00000
  Si2 Si 0.25000 0.75000 0.50000 1.00000
  Bi1 Bi 0.38401 0.38401 0.23198 1.00000
  Bi2 Bi 0.61599 0.61599 0.76802 1.00000
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