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Ca5Ga3

Alexandria ALEX

Alex-ID: agm010169728 · Space group: Pbam (#55)

Basic Information

Formula
Ca5Ga3
Alex-ID
agm010169728
Elements
2
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
451.94
ų
Cell a
5.2025
Å
Cell b
6.7593
Å
Cell c
12.8518
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Ga3
Ca
10.00 · 62.5%
Ga
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0533
eV/atom
Formation energy
-0.3257
eV/atom
Corrected total energy
-43.4079
eV
Raw total energy
-43.4079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7404
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_55_spg55

Decomposition

Ca8Ga7 Ca28Ga11

Computed at

2024-05-09 11:40:18.174446

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: agm010169728).

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 agm010169728
data_agm010169728
_cell_length_a     5.20246
_cell_length_b     6.75935
_cell_length_c     12.85181
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       451.93659
_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 0.00000 1.00000
  Ca2 Ca 0.50000 0.00000 0.50000 1.00000
  Ca3 Ca 0.50000 0.64180 0.27933 1.00000
  Ca4 Ca 0.50000 0.35820 0.72067 1.00000
  Ca5 Ca 0.50000 0.14180 0.22067 1.00000
  Ca6 Ca 0.50000 0.85820 0.77933 1.00000
  Ca7 Ca 0.00000 0.83334 0.10552 1.00000
  Ca8 Ca 0.00000 0.16666 0.89448 1.00000
  Ca9 Ca 0.00000 0.33334 0.39448 1.00000
  Ca10 Ca 0.00000 0.66666 0.60552 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.00000 1.00000
  Ga3 Ga 0.00000 0.86458 0.36507 1.00000
  Ga4 Ga 0.00000 0.13542 0.63493 1.00000
  Ga5 Ga 0.00000 0.36458 0.13493 1.00000
  Ga6 Ga 0.00000 0.63542 0.86507 1.00000
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