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CaBi

Alexandria ALEX

Alex-ID: agm004448716 · Space group: P6_3/m (#176)

Basic Information

Formula
CaBi
Alex-ID
agm004448716
Elements
2
Sites
12
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
456.07
ų
Cell a
9.0396
Å
Cell b
9.0396
Å
Cell c
6.4447
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaBi
Ca
6.00 · 50.0%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3426
eV/atom
Formation energy
-0.4333
eV/atom
Corrected total energy
-40.4972
eV
Raw total energy
-40.4972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8024
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2164_spg176

Decomposition

Ca11Bi10 CaBi2

Computed at

2022-05-29 14:45:18.567200

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: agm004448716).

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 agm004448716
data_agm004448716
_cell_length_a     9.03957
_cell_length_b     9.03957
_cell_length_c     6.44471
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       456.06795
_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 0.73338 0.08982 0.25000 1.00000
  Ca2 Ca 0.64356 0.73338 0.75000 1.00000
  Ca3 Ca 0.91018 0.64356 0.25000 1.00000
  Ca4 Ca 0.26662 0.91018 0.75000 1.00000
  Ca5 Ca 0.35644 0.26662 0.25000 1.00000
  Ca6 Ca 0.08982 0.35644 0.75000 1.00000
  Bi1 Bi 0.12440 0.43903 0.25000 1.00000
  Bi2 Bi 0.68537 0.12440 0.75000 1.00000
  Bi3 Bi 0.56097 0.68537 0.25000 1.00000
  Bi4 Bi 0.87560 0.56097 0.75000 1.00000
  Bi5 Bi 0.31463 0.87560 0.25000 1.00000
  Bi6 Bi 0.43903 0.31463 0.75000 1.00000
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