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Cd(CuBi2)2

Alexandria ALEX

Alex-ID: agm096563360 · Space group: P2/m (#10)

Basic Information

Formula
Cd(CuBi2)2
Alex-ID
agm096563360
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
187.03
ų
Cell a
5.5505
Å
Cell b
4.3868
Å
Cell c
7.6833
Å
α angle
90.00
°
β angle
91.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(CuBi2)2
Cd
1.00 · 14.3%
Cu
2.00 · 28.6%
Bi
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1444
eV/atom
Formation energy
0.1444
eV/atom
Corrected total energy
-23.7563
eV
Raw total energy
-23.7563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
3.0060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

Cd Cu Bi

Computed at

2025-04-10 16:55:18

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: agm096563360).

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 agm096563360
data_agm096563360
_cell_length_a     5.55046
_cell_length_b     4.38678
_cell_length_c     7.68329
_cell_angle_alpha  90.00000
_cell_angle_beta   91.25168
_cell_angle_gamma  90.00000
_cell_volume       187.03301
_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
  Cd1 Cd 0.50000 0.00480 0.50000 1.00000
  Cu1 Cu 0.00000 0.00388 0.50000 1.00000
  Cu2 Cu 0.00000 0.50165 0.00000 1.00000
  Bi1 Bi 0.80604 0.50432 0.32046 1.00000
  Bi2 Bi 0.73995 0.00204 0.87330 1.00000
  Bi3 Bi 0.26005 0.00204 0.12670 1.00000
  Bi4 Bi 0.19396 0.50432 0.67954 1.00000
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