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Ba3(CdBi)4

Alexandria ALEX

Alex-ID: agm009698362 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(CdBi)4
Alex-ID
agm009698362
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
397.04
ų
Cell a
16.4384
Å
Cell b
16.4384
Å
Cell c
4.8598
Å
α angle
81.48
°
β angle
81.48
°
γ angle
17.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(CdBi)4
Ba
3.00 · 27.3%
Cd
4.00 · 36.4%
Bi
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0813
eV/atom
Formation energy
-0.4664
eV/atom
Corrected total energy
-30.1171
eV
Raw total energy
-30.1171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0760
eV
DOS at Fermi level
4.6588
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_136_spg12

Decomposition

Ba3(CdBi2)2 BaCd11 Ba2Cd3Bi4

Computed at

2024-03-24 00:18:21.880972

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: agm009698362).

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 agm009698362
data_agm009698362
_cell_length_a     16.43841
_cell_length_b     16.43841
_cell_length_c     4.85977
_cell_angle_alpha  81.48157
_cell_angle_beta   81.48157
_cell_angle_gamma  17.80627
_cell_volume       397.04067
_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 0.64841 0.64841 0.31005 1.00000
  Ba2 Ba 0.35159 0.35159 0.68995 1.00000
  Ba3 Ba 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.09792 0.09792 0.80747 1.00000
  Cd2 Cd 0.25252 0.25252 0.23453 1.00000
  Cd3 Cd 0.74748 0.74748 0.76547 1.00000
  Cd4 Cd 0.90208 0.90208 0.19253 1.00000
  Bi1 Bi 0.55347 0.55347 0.93486 1.00000
  Bi2 Bi 0.44653 0.44653 0.06514 1.00000
  Bi3 Bi 0.80819 0.80819 0.21600 1.00000
  Bi4 Bi 0.19181 0.19181 0.78400 1.00000
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