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Ba2Cd2Bi5

Alexandria ALEX

Alex-ID: agm009680185 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Ba2Cd2Bi5
Alex-ID
agm009680185
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
664.07
ų
Cell a
10.2800
Å
Cell b
10.2800
Å
Cell c
8.3871
Å
α angle
90.00
°
β angle
90.00
°
γ angle
131.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Cd2Bi5
Ba
4.00 · 22.2%
Cd
4.00 · 22.2%
Bi
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3040
eV/atom
Formation energy
-0.1620
eV/atom
Corrected total energy
-53.1101
eV
Raw total energy
-53.1101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0658
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1330_spg14

Decomposition

BaCdBi2 Bi

Computed at

2024-05-09 11:49:58.869233

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: agm009680185).

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 agm009680185
data_agm009680185
_cell_length_a     10.28002
_cell_length_b     10.28002
_cell_length_c     8.38706
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  131.47606
_cell_volume       664.07093
_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 0.69752 0.30248 0.00000 1.00000
  Ba2 Ba 0.19752 0.80248 0.50000 1.00000
  Ba3 Ba 0.30248 0.69752 0.00000 1.00000
  Ba4 Ba 0.80248 0.19752 0.50000 1.00000
  Cd1 Cd 0.34519 0.34519 0.34758 1.00000
  Cd2 Cd 0.65481 0.65481 0.65242 1.00000
  Cd3 Cd 0.15481 0.15481 0.84758 1.00000
  Cd4 Cd 0.84519 0.84519 0.15242 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Bi2 Bi 0.00000 0.00000 0.50000 1.00000
  Bi3 Bi 0.24921 0.00867 0.12949 1.00000
  Bi4 Bi 0.99133 0.75079 0.87051 1.00000
  Bi5 Bi 0.49133 0.25079 0.62949 1.00000
  Bi6 Bi 0.74921 0.50867 0.37051 1.00000
  Bi7 Bi 0.75079 0.99133 0.87051 1.00000
  Bi8 Bi 0.00867 0.24921 0.12949 1.00000
  Bi9 Bi 0.50867 0.74921 0.37051 1.00000
  Bi10 Bi 0.25079 0.49133 0.62949 1.00000
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