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Cd3HgBi3

Alexandria ALEX

Alex-ID: agm005400569 · Space group: Pm-3n (#223)

Basic Information

Formula
Cd3HgBi3
Alex-ID
agm005400569
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
569.05
ų
Cell a
8.2867
Å
Cell b
8.2867
Å
Cell c
8.2867
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3HgBi3
Cd
6.00 · 42.9%
Bi
6.00 · 42.9%
Hg
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2841
eV/atom
Formation energy
0.2841
eV/atom
Corrected total energy
-25.5715
eV
Raw total energy
-25.5715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.4339
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Cd Hg Bi

Computed at

2022-10-03 00:54:16

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: agm005400569).

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 agm005400569
data_agm005400569
_cell_length_a     8.28672
_cell_length_b     8.28672
_cell_length_c     8.28672
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       569.04775
_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 0.25000 0.00000 0.50000 1.00000
  Cd2 Cd 0.00000 0.50000 0.25000 1.00000
  Cd3 Cd 0.50000 0.75000 0.00000 1.00000
  Cd4 Cd 0.75000 0.00000 0.50000 1.00000
  Cd5 Cd 0.00000 0.50000 0.75000 1.00000
  Cd6 Cd 0.50000 0.25000 0.00000 1.00000
  Bi1 Bi 0.00000 0.25000 0.50000 1.00000
  Bi2 Bi 0.00000 0.75000 0.50000 1.00000
  Bi3 Bi 0.50000 0.00000 0.75000 1.00000
  Bi4 Bi 0.75000 0.50000 0.00000 1.00000
  Bi5 Bi 0.50000 0.00000 0.25000 1.00000
  Bi6 Bi 0.25000 0.50000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
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