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CaLaGaSi

Alexandria ALEX

Alex-ID: agm005206124 · Space group: Amm2 (#38)

Basic Information

Formula
CaLaGaSi
Alex-ID
agm005206124
Elements
4
Sites
4
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
104.25
ų
Cell a
4.5416
Å
Cell b
4.0994
Å
Cell c
6.0424
Å
α angle
90.00
°
β angle
112.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLaGaSi
Ca
1.00 · 25.0%
La
1.00 · 25.0%
Ga
1.00 · 25.0%
Si
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-0.6187
eV/atom
Corrected total energy
-17.8567
eV
Raw total energy
-17.8567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0309
eV
DOS at Fermi level
1.8786
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_205_spg10

Decomposition

Ca3La3Si4 Ca3(LaSi2)2 Ca2Si LaGa2

Computed at

2022-07-10 18:15:37.145210

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: agm005206124).

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 agm005206124
data_agm005206124
_cell_length_a     4.54157
_cell_length_b     4.09940
_cell_length_c     6.04235
_cell_angle_alpha  90.00000
_cell_angle_beta   112.07445
_cell_angle_gamma  90.00000
_cell_volume       104.24847
_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 0.03089 0.00000 0.06178 1.00000
  La1 La 0.75301 0.50000 0.50602 1.00000
  Ga1 Ga 0.46327 0.50000 0.92653 1.00000
  Si1 Si 0.32245 0.00000 0.64490 1.00000
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