Ca5(GaBi3)2

Alexandria ALEX

Alex-ID: agm005656242 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Ca5(GaBi3)2

Alex-ID

agm005656242

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

823.49

Å³

Cell a

4.6255

Cell b

12.3232

Cell c

14.4469

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca5(GaBi3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0119

eV/atom

Formation energy

-0.6027

eV/atom

Corrected total energy

-94.3788

Raw total energy

-94.3788

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0270

DOS at Fermi level

3.1519

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_1_spg55

Decomposition

Ca11Bi10 CaGa4 CaBi2

Computed at

2023-06-19 16:23:46.461195

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: agm005656242).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005656242
data_agm005656242
_cell_length_a     4.62552
_cell_length_b     12.32322
_cell_length_c     14.44693
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       823.49355
_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 0.33296 0.47376 1.00000
  Ca2 Ca 0.50000 0.66704 0.52624 1.00000
  Ca3 Ca 0.50000 0.83296 0.02624 1.00000
  Ca4 Ca 0.50000 0.16704 0.97376 1.00000
  Ca5 Ca 0.50000 0.58999 0.24474 1.00000
  Ca6 Ca 0.50000 0.41001 0.75526 1.00000
  Ca7 Ca 0.50000 0.08999 0.25526 1.00000
  Ca8 Ca 0.50000 0.91001 0.74474 1.00000
  Ca9 Ca 0.50000 0.50000 0.00000 1.00000
  Ca10 Ca 0.50000 0.00000 0.50000 1.00000
  Ga1 Ga 0.00000 0.33353 0.28774 1.00000
  Ga2 Ga 0.00000 0.66647 0.71226 1.00000
  Ga3 Ga 0.00000 0.83353 0.21226 1.00000
  Ga4 Ga 0.00000 0.16647 0.78774 1.00000
  Bi1 Bi 0.00000 0.15339 0.41037 1.00000
  Bi2 Bi 0.00000 0.84661 0.58963 1.00000
  Bi3 Bi 0.00000 0.65339 0.08963 1.00000
  Bi4 Bi 0.00000 0.34661 0.91037 1.00000
  Bi5 Bi 0.50000 0.33376 0.17308 1.00000
  Bi6 Bi 0.50000 0.66624 0.82692 1.00000
  Bi7 Bi 0.50000 0.83376 0.32692 1.00000
  Bi8 Bi 0.50000 0.16624 0.67308 1.00000
  Bi9 Bi 0.00000 0.53491 0.39776 1.00000
  Bi10 Bi 0.00000 0.46509 0.60224 1.00000
  Bi11 Bi 0.00000 0.03491 0.10224 1.00000
  Bi12 Bi 0.00000 0.96509 0.89776 1.00000

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