Navigation

HEAS Data Platform · Materials Science Database

BaCdBi

Alexandria ALEX

Alex-ID: agm017302851 · Space group: C2/m (#12)

Basic Information

Formula
BaCdBi
Alex-ID
agm017302851
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.66
ų
Cell a
5.1520
Å
Cell b
6.5578
Å
Cell c
7.5553
Å
α angle
98.48
°
β angle
90.06
°
γ angle
113.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCdBi
Ba
2.00 · 33.3%
Cd
2.00 · 33.3%
Bi
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-0.6229
eV/atom
Corrected total energy
-17.1918
eV
Raw total energy
-17.1918
eV

Electronic Structure

Indirect band gap
0.0151
eV
Direct band gap
0.5066
eV
DOS at Fermi level
0.4056
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_151_spg12

Decomposition

Ba3(CdBi2)2 BaCd11 Ba2CdBi2

Computed at

2025-04-16 13:40:40

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: agm017302851).

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 agm017302851
data_agm017302851
_cell_length_a     5.15200
_cell_length_b     6.55781
_cell_length_c     7.55527
_cell_angle_alpha  98.48275
_cell_angle_beta   90.05581
_cell_angle_gamma  113.14444
_cell_volume       231.66095
_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 0.62242 0.24395 0.26704 1.00000
  Ba2 Ba 0.37758 0.75605 0.73296 1.00000
  Cd1 Cd 0.10649 0.21312 0.93173 1.00000
  Cd2 Cd 0.89351 0.78688 0.06827 1.00000
  Bi1 Bi 0.67457 0.35005 0.75441 1.00000
  Bi2 Bi 0.32543 0.64995 0.24559 1.00000
Get direct link