Ca5(AlBi3)2

Alexandria ALEX

Alex-ID: agm005659240 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Ca5(AlBi3)2

Alex-ID

agm005659240

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

823.69

Å³

Cell a

4.6287

Cell b

12.2899

Cell c

14.4795

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca5(AlBi3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0114

eV/atom

Formation energy

-0.5981

eV/atom

Corrected total energy

-97.1253

Raw total energy

-97.1253

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0059

DOS at Fermi level

2.7388

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_1_spg55

Decomposition

Ca11AlBi9 Al CaBi2

Computed at

2023-06-19 15:38:56.017124

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: agm005659240).

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 agm005659240
data_agm005659240
_cell_length_a     4.62875
_cell_length_b     12.28994
_cell_length_c     14.47949
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       823.69487
_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 0.33186 0.47838 1.00000
  Ca2 Ca 0.50000 0.66814 0.52162 1.00000
  Ca3 Ca 0.50000 0.83186 0.02162 1.00000
  Ca4 Ca 0.50000 0.16814 0.97838 1.00000
  Ca5 Ca 0.50000 0.59131 0.24505 1.00000
  Ca6 Ca 0.50000 0.40869 0.75495 1.00000
  Ca7 Ca 0.50000 0.09131 0.25495 1.00000
  Ca8 Ca 0.50000 0.90869 0.74505 1.00000
  Ca9 Ca 0.50000 0.50000 0.00000 1.00000
  Ca10 Ca 0.50000 0.00000 0.50000 1.00000
  Al1 Al 0.00000 0.33329 0.28800 1.00000
  Al2 Al 0.00000 0.66671 0.71200 1.00000
  Al3 Al 0.00000 0.83329 0.21200 1.00000
  Al4 Al 0.00000 0.16671 0.78800 1.00000
  Bi1 Bi 0.00000 0.15464 0.40911 1.00000
  Bi2 Bi 0.00000 0.84536 0.59089 1.00000
  Bi3 Bi 0.00000 0.65464 0.09089 1.00000
  Bi4 Bi 0.00000 0.34536 0.90911 1.00000
  Bi5 Bi 0.50000 0.33562 0.17439 1.00000
  Bi6 Bi 0.50000 0.66438 0.82561 1.00000
  Bi7 Bi 0.50000 0.83562 0.32561 1.00000
  Bi8 Bi 0.50000 0.16438 0.67439 1.00000
  Bi9 Bi 0.00000 0.53293 0.39698 1.00000
  Bi10 Bi 0.00000 0.46707 0.60302 1.00000
  Bi11 Bi 0.00000 0.03293 0.10302 1.00000
  Bi12 Bi 0.00000 0.96707 0.89698 1.00000

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