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CaAlSi

Alexandria ALEX

Alex-ID: agm002197652 · Space group: P6_3/mmc (#194)

Basic Information

Formula
CaAlSi
Alex-ID
agm002197652
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
266.06
ų
Cell a
4.2062
Å
Cell b
4.2062
Å
Cell c
17.3646
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAlSi
Ca
4.00 · 33.3%
Si
4.00 · 33.3%
Al
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3929
eV/atom
Corrected total energy
-49.3972
eV
Raw total energy
-49.3972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9642
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_28_spg194

Decomposition

CaAlSi

Computed at

2023-03-24 05:52:29.217402

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: agm002197652).

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 agm002197652
data_agm002197652
_cell_length_a     4.20623
_cell_length_b     4.20623
_cell_length_c     17.36462
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       266.06195
_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
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
  Ca3 Ca 0.00000 0.00000 0.75000 1.00000
  Ca4 Ca 0.00000 0.00000 0.25000 1.00000
  Si1 Si 0.66667 0.33333 0.38396 1.00000
  Si2 Si 0.33333 0.66667 0.88396 1.00000
  Si3 Si 0.33333 0.66667 0.61604 1.00000
  Si4 Si 0.66667 0.33333 0.11604 1.00000
  Al1 Al 0.66667 0.33333 0.86063 1.00000
  Al2 Al 0.33333 0.66667 0.36063 1.00000
  Al3 Al 0.33333 0.66667 0.13937 1.00000
  Al4 Al 0.66667 0.33333 0.63937 1.00000
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