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CaGaBi

Alexandria ALEX

Alex-ID: agm017644242 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
CaGaBi
Alex-ID
agm017644242
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
179.75
ų
Cell a
8.7385
Å
Cell b
8.7385
Å
Cell c
4.8241
Å
α angle
90.00
°
β angle
90.00
°
γ angle
150.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaGaBi
Ca
2.00 · 33.3%
Ga
2.00 · 33.3%
Bi
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-0.5238
eV/atom
Corrected total energy
-20.9674
eV
Raw total energy
-20.9674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0517
eV
DOS at Fermi level
1.0794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10860_spg63

Decomposition

Ca11Bi10 CaGa4 CaBi2

Computed at

2025-04-14 23:43:27

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: agm017644242).

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 agm017644242
data_agm017644242
_cell_length_a     8.73848
_cell_length_b     8.73848
_cell_length_c     4.82414
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  150.79469
_cell_volume       179.74543
_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 0.66293 0.33707 0.75000 1.00000
  Ca2 Ca 0.33707 0.66293 0.25000 1.00000
  Ga1 Ga 0.46929 0.53071 0.75000 1.00000
  Ga2 Ga 0.53071 0.46929 0.25000 1.00000
  Bi1 Bi 0.85819 0.14181 0.75000 1.00000
  Bi2 Bi 0.14181 0.85819 0.25000 1.00000
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