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Ba(CdBi3)4

Alexandria ALEX

Alex-ID: agm099400956 · Space group: P1 (#1)

Basic Information

Formula
Ba(CdBi3)4
Alex-ID
agm099400956
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
571.04
ų
Cell a
6.9276
Å
Cell b
8.8549
Å
Cell c
9.3445
Å
α angle
85.04
°
β angle
89.41
°
γ angle
89.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(CdBi3)4
Ba
1.00 · 5.9%
Cd
4.00 · 23.5%
Bi
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0924
eV/atom
Formation energy
-0.0352
eV/atom
Corrected total energy
-52.7863
eV
Raw total energy
-52.7863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1205
eV
DOS at Fermi level
7.1648
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_571_spg1

Decomposition

Ba2Cd3Bi4 Bi Cd

Computed at

2025-04-13 10:07:26

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: agm099400956).

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 agm099400956
data_agm099400956
_cell_length_a     6.92758
_cell_length_b     8.85489
_cell_length_c     9.34449
_cell_angle_alpha  85.03925
_cell_angle_beta   89.41493
_cell_angle_gamma  89.83488
_cell_volume       571.04072
_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 0.67362 0.12263 0.39389 1.00000
  Cd1 Cd 0.96092 0.07216 0.03702 1.00000
  Cd2 Cd 0.16586 0.04886 0.55737 1.00000
  Cd3 Cd 0.15462 0.43842 0.93572 1.00000
  Cd4 Cd 0.77655 0.50555 0.49322 1.00000
  Bi1 Bi 0.53961 0.80028 0.14152 1.00000
  Bi2 Bi 0.50076 0.99063 0.76894 1.00000
  Bi3 Bi 0.81860 0.49946 0.16854 1.00000
  Bi4 Bi 0.58593 0.51723 0.83794 1.00000
  Bi5 Bi 0.51103 0.19852 0.02794 1.00000
  Bi6 Bi 0.33846 0.40786 0.57454 1.00000
  Bi7 Bi 0.16491 0.79016 0.92147 1.00000
  Bi8 Bi 0.38706 0.74920 0.45618 1.00000
  Bi9 Bi 0.17211 0.24771 0.26530 1.00000
  Bi10 Bi 0.90014 0.26710 0.74178 1.00000
  Bi11 Bi 0.99146 0.79378 0.28782 1.00000
  Bi12 Bi 0.85836 0.80045 0.64081 1.00000
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