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Ca3GaSi3

Alexandria ALEX

Alex-ID: agm005963771 · Space group: Imm2 (#44)

Basic Information

Formula
Ca3GaSi3
Alex-ID
agm005963771
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
161.66
ų
Cell a
3.9840
Å
Cell b
4.5031
Å
Cell c
9.4993
Å
α angle
103.71
°
β angle
102.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3GaSi3
Ca
3.00 · 42.9%
Ga
1.00 · 14.3%
Si
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-0.4890
eV/atom
Corrected total energy
-28.7276
eV
Raw total energy
-28.7276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9811
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_76_spg44

Decomposition

CaGaSi CaSi

Computed at

2023-08-06 16:33:20.267025

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: agm005963771).

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 agm005963771
data_agm005963771
_cell_length_a     3.98400
_cell_length_b     4.50310
_cell_length_c     9.49928
_cell_angle_alpha  103.71092
_cell_angle_beta   102.10477
_cell_angle_gamma  90.00000
_cell_volume       161.66102
_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 0.31431 0.81431 0.62861 1.00000
  Ca2 Ca 0.68310 0.18310 0.36620 1.00000
  Ca3 Ca 0.00357 0.00357 0.00714 1.00000
  Ga1 Ga 0.43295 0.43295 0.86590 1.00000
  Si1 Si 0.14311 0.64311 0.28622 1.00000
  Si2 Si 0.85580 0.35580 0.71161 1.00000
  Si3 Si 0.56716 0.56716 0.13433 1.00000
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