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Ca5Ga9

Alexandria ALEX

Alex-ID: agm007769313 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ca5Ga9
Alex-ID
agm007769313
Elements
2
Sites
28
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
621.70
ų
Cell a
5.8236
Å
Cell b
5.8236
Å
Cell c
25.6090
Å
α angle
90.00
°
β angle
90.00
°
γ angle
134.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Ga9
Ca
10.00 · 35.7%
Ga
18.00 · 64.3%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-0.5140
eV/atom
Corrected total energy
-88.9391
eV
Raw total energy
-88.9391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0370
eV
DOS at Fermi level
7.8643
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B9_16_spg63

Decomposition

Ca3Ga5 CaGa2

Computed at

2025-01-04 01:48:44

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: agm007769313).

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 agm007769313
data_agm007769313
_cell_length_a     5.82356
_cell_length_b     5.82356
_cell_length_c     25.60898
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  134.28807
_cell_volume       621.70489
_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 0.35570 0.64430 0.54256 1.00000
  Ca2 Ca 0.64430 0.35570 0.45744 1.00000
  Ca3 Ca 0.35570 0.64430 0.95744 1.00000
  Ca4 Ca 0.64430 0.35570 0.04256 1.00000
  Ca5 Ca 0.82963 0.17037 0.33142 1.00000
  Ca6 Ca 0.17037 0.82963 0.66858 1.00000
  Ca7 Ca 0.82963 0.17037 0.16858 1.00000
  Ca8 Ca 0.17037 0.82963 0.83142 1.00000
  Ca9 Ca 0.89184 0.10816 0.75000 1.00000
  Ca10 Ca 0.10816 0.89184 0.25000 1.00000
  Ga1 Ga 0.46851 0.53149 0.66243 1.00000
  Ga2 Ga 0.53149 0.46851 0.33757 1.00000
  Ga3 Ga 0.46851 0.53149 0.83757 1.00000
  Ga4 Ga 0.53149 0.46851 0.16243 1.00000
  Ga5 Ga 0.94616 0.05384 0.45307 1.00000
  Ga6 Ga 0.05384 0.94616 0.54693 1.00000
  Ga7 Ga 0.94616 0.05384 0.04693 1.00000
  Ga8 Ga 0.05384 0.94616 0.95307 1.00000
  Ga9 Ga 0.87544 0.12456 0.62441 1.00000
  Ga10 Ga 0.12456 0.87544 0.37559 1.00000
  Ga11 Ga 0.87544 0.12456 0.87559 1.00000
  Ga12 Ga 0.12456 0.87544 0.12441 1.00000
  Ga13 Ga 0.35303 0.64697 0.41656 1.00000
  Ga14 Ga 0.64697 0.35303 0.58344 1.00000
  Ga15 Ga 0.35303 0.64697 0.08344 1.00000
  Ga16 Ga 0.64697 0.35303 0.91656 1.00000
  Ga17 Ga 0.40145 0.59855 0.25000 1.00000
  Ga18 Ga 0.59855 0.40145 0.75000 1.00000
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