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CaSi

Alexandria ALEX

Alex-ID: agm005493754 · Space group: P6_3/mmc (#194)

Basic Information

Formula
CaSi
Alex-ID
agm005493754
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
215.93
ų
Cell a
4.0657
Å
Cell b
4.0657
Å
Cell c
15.0839
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSi
Ca
4.00 · 50.0%
Si
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3006
eV/atom
Formation energy
-0.2402
eV/atom
Corrected total energy
-31.6218
eV
Raw total energy
-31.6218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
7.1398
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2107_spg194

Decomposition

CaSi

Computed at

2023-03-19 04:15:45.815020

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: agm005493754).

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 agm005493754
data_agm005493754
_cell_length_a     4.06570
_cell_length_b     4.06570
_cell_length_c     15.08389
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       215.93118
_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 0.33333 0.66667 0.11183 1.00000
  Ca2 Ca 0.66667 0.33333 0.61183 1.00000
  Ca3 Ca 0.66667 0.33333 0.88817 1.00000
  Ca4 Ca 0.33333 0.66667 0.38817 1.00000
  Si1 Si 0.00000 0.00000 0.25000 1.00000
  Si2 Si 0.00000 0.00000 0.75000 1.00000
  Si3 Si 0.33333 0.66667 0.75000 1.00000
  Si4 Si 0.66667 0.33333 0.25000 1.00000
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