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Cd4Ga4Bi3

Alexandria ALEX

Alex-ID: agm009642801 · Space group: C2/m (#12)

Basic Information

Formula
Cd4Ga4Bi3
Alex-ID
agm009642801
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.01
ų
Cell a
16.0855
Å
Cell b
16.0855
Å
Cell c
5.1953
Å
α angle
71.77
°
β angle
71.77
°
γ angle
12.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4Ga4Bi3
Cd
4.00 · 36.4%
Ga
4.00 · 36.4%
Bi
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1028
eV/atom
Formation energy
0.1028
eV/atom
Corrected total energy
-26.3233
eV
Raw total energy
-26.3233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6349
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

Cd Ga Bi

Computed at

2024-04-17 18:03:32.327019

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: agm009642801).

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 agm009642801
data_agm009642801
_cell_length_a     16.08553
_cell_length_b     16.08553
_cell_length_c     5.19534
_cell_angle_alpha  71.77171
_cell_angle_beta   71.77171
_cell_angle_gamma  12.49273
_cell_volume       276.01363
_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 0.40608 0.40608 0.61680 1.00000
  Cd2 Cd 0.73299 0.73299 0.75676 1.00000
  Cd3 Cd 0.26701 0.26701 0.24324 1.00000
  Cd4 Cd 0.59392 0.59392 0.38320 1.00000
  Ga1 Ga 0.45391 0.45391 0.05021 1.00000
  Ga2 Ga 0.54609 0.54609 0.94979 1.00000
  Ga3 Ga 0.68512 0.68512 0.32077 1.00000
  Ga4 Ga 0.31488 0.31488 0.67923 1.00000
  Bi1 Bi 0.86034 0.86034 0.17407 1.00000
  Bi2 Bi 0.13966 0.13966 0.82593 1.00000
  Bi3 Bi 0.00000 0.00000 0.50000 1.00000
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