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CaGa5

Alexandria ALEX

Alex-ID: agm005546444 · Space group: Immm (#71)

Basic Information

Formula
CaGa5
Alex-ID
agm005546444
Elements
2
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
123.56
ų
Cell a
4.2117
Å
Cell b
5.8485
Å
Cell c
5.8485
Å
α angle
73.89
°
β angle
68.90
°
γ angle
68.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaGa5
Ca
1.00 · 16.7%
Ga
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0448
eV/atom
Formation energy
-0.2570
eV/atom
Corrected total energy
-18.6907
eV
Raw total energy
-18.6907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4616
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_593_spg71

Decomposition

CaGa4 Ga

Computed at

2023-05-29 03:46:03.410673

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: agm005546444).

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 agm005546444
data_agm005546444
_cell_length_a     4.21171
_cell_length_b     5.84853
_cell_length_c     5.84853
_cell_angle_alpha  73.88950
_cell_angle_beta   68.89579
_cell_angle_gamma  68.89579
_cell_volume       123.56315
_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 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.16182 0.64234 0.03402 1.00000
  Ga2 Ga 0.16182 0.03402 0.64234 1.00000
  Ga3 Ga 0.83818 0.96598 0.35766 1.00000
  Ga4 Ga 0.83818 0.35766 0.96598 1.00000
  Ga5 Ga 0.50000 0.00000 0.00000 1.00000
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