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CdGeBi2

Alexandria ALEX

Alex-ID: agm002833503 · Space group: I-42d (#122)

Basic Information

Formula
CdGeBi2
Alex-ID
agm002833503
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
289.27
ų
Cell a
6.7084
Å
Cell b
6.7084
Å
Cell c
7.9888
Å
α angle
65.17
°
β angle
65.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdGeBi2
Ge
2.00 · 25.0%
Bi
4.00 · 50.0%
Cd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1414
eV/atom
Formation energy
0.1414
eV/atom
Corrected total energy
-25.4747
eV
Raw total energy
-25.4747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2095
eV
DOS at Fermi level
0.2836
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Cd Ge Bi

Computed at

2016-03-17 07:58:25

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: agm002833503).

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 agm002833503
data_agm002833503
_cell_length_a     6.70836
_cell_length_b     6.70836
_cell_length_c     7.98878
_cell_angle_alpha  65.17416
_cell_angle_beta   65.17416
_cell_angle_gamma  90.00000
_cell_volume       289.27492
_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
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.25000 0.75000 0.50000 1.00000
  Bi1 Bi 0.60760 0.12500 0.25000 1.00000
  Bi2 Bi 0.14240 0.62500 0.25000 1.00000
  Bi3 Bi 0.37500 0.39240 0.75000 1.00000
  Bi4 Bi 0.87500 0.85760 0.75000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.75000 0.25000 0.50000 1.00000
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