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Ba3CaBi6

Alexandria ALEX

Alex-ID: agm006029697 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Ba3CaBi6
Alex-ID
agm006029697
Elements
3
Sites
20
Space group
R-3c (#167)
Crystal system
trigonal
Volume
788.35
ų
Cell a
9.3416
Å
Cell b
9.3416
Å
Cell c
9.3416
Å
α angle
98.08
°
β angle
98.08
°
γ angle
98.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3CaBi6
Ba
6.00 · 30.0%
Ca
2.00 · 10.0%
Bi
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1367
eV/atom
Formation energy
-0.5979
eV/atom
Corrected total energy
-74.0697
eV
Raw total energy
-74.0697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3937
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_320_spg167

Decomposition

Ca11Bi10 CaBi2 Ba3Bi5

Computed at

2023-09-13 05:24:43

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: agm006029697).

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 agm006029697
data_agm006029697
_cell_length_a     9.34156
_cell_length_b     9.34156
_cell_length_c     9.34156
_cell_angle_alpha  98.07700
_cell_angle_beta   98.07700
_cell_angle_gamma  98.07700
_cell_volume       788.34539
_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
  Ba1 Ba 0.18111 0.74997 0.31885 1.00000
  Ba2 Ba 0.31885 0.18111 0.74997 1.00000
  Ba3 Ba 0.25003 0.68115 0.81889 1.00000
  Ba4 Ba 0.74997 0.31885 0.18111 1.00000
  Ba5 Ba 0.68115 0.81889 0.25003 1.00000
  Ba6 Ba 0.81889 0.25003 0.68115 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.91558 0.63103 0.98587 1.00000
  Bi2 Bi 0.01413 0.08442 0.36897 1.00000
  Bi3 Bi 0.13103 0.41558 0.48595 1.00000
  Bi4 Bi 0.36897 0.01413 0.08442 1.00000
  Bi5 Bi 0.41558 0.48595 0.13103 1.00000
  Bi6 Bi 0.51405 0.86897 0.58442 1.00000
  Bi7 Bi 0.48595 0.13103 0.41558 1.00000
  Bi8 Bi 0.58442 0.51405 0.86897 1.00000
  Bi9 Bi 0.63103 0.98587 0.91558 1.00000
  Bi10 Bi 0.86897 0.58442 0.51405 1.00000
  Bi11 Bi 0.98587 0.91558 0.63103 1.00000
  Bi12 Bi 0.08442 0.36897 0.01413 1.00000
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