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Ca2AlSi2

Alexandria ALEX

Alex-ID: agm005948751 · Space group: C2/m (#12)

Basic Information

Formula
Ca2AlSi2
Alex-ID
agm005948751
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.69
ų
Cell a
4.3467
Å
Cell b
5.9885
Å
Cell c
9.7472
Å
α angle
80.57
°
β angle
77.15
°
γ angle
68.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2AlSi2
Ca
4.00 · 40.0%
Al
2.00 · 20.0%
Si
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0593
eV/atom
Formation energy
-0.3927
eV/atom
Corrected total energy
-41.1187
eV
Raw total energy
-41.1187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0619
eV
DOS at Fermi level
4.0965
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_43_spg12

Decomposition

CaAlSi CaSi

Computed at

2023-08-03 09:48:17.954125

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: agm005948751).

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 agm005948751
data_agm005948751
_cell_length_a     4.34674
_cell_length_b     5.98853
_cell_length_c     9.74721
_cell_angle_alpha  80.57065
_cell_angle_beta   77.15391
_cell_angle_gamma  68.82040
_cell_volume       229.68999
_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 0.28455 0.76917 0.66063 1.00000
  Ca2 Ca 0.10717 0.69519 0.08964 1.00000
  Ca3 Ca 0.71545 0.23083 0.33937 1.00000
  Ca4 Ca 0.89283 0.30481 0.91036 1.00000
  Al1 Al 0.44015 0.80551 0.31347 1.00000
  Al2 Al 0.55985 0.19449 0.68653 1.00000
  Si1 Si 0.95086 0.67402 0.42175 1.00000
  Si2 Si 0.39188 0.11081 0.10752 1.00000
  Si3 Si 0.04914 0.32598 0.57825 1.00000
  Si4 Si 0.60812 0.88919 0.89248 1.00000
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