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CaSi4

Alexandria ALEX

Alex-ID: agm005407864 · Space group: I4/mmm (#139)

Basic Information

Formula
CaSi4
Alex-ID
agm005407864
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
93.64
ų
Cell a
5.4832
Å
Cell b
5.4832
Å
Cell c
5.4832
Å
α angle
130.31
°
β angle
130.31
°
γ angle
72.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSi4
Ca
1.00 · 20.0%
Si
4.00 · 80.0%

Energy & Stability

Energy above hull
0.1573
eV/atom
Formation energy
-0.0730
eV/atom
Corrected total energy
-24.0592
eV
Raw total energy
-24.0592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0345
eV
DOS at Fermi level
1.3971
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_42_spg12

Decomposition

CaSi2 Si

Computed at

2023-03-17 21:15:07.074647

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: agm005407864).

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 agm005407864
data_agm005407864
_cell_length_a     5.48325
_cell_length_b     5.48325
_cell_length_c     5.48325
_cell_angle_alpha  130.30823
_cell_angle_beta   130.30823
_cell_angle_gamma  72.91448
_cell_volume       93.63986
_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
  Si3 Si 0.64126 0.64126 0.00000 1.00000
  Si4 Si 0.35874 0.35874 0.00000 1.00000
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