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Cd5Hg5Bi2

Alexandria ALEX

Alex-ID: agm005653409 · Space group: P-1 (#2)

Basic Information

Formula
Cd5Hg5Bi2
Alex-ID
agm005653409
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
318.54
ų
Cell a
5.6748
Å
Cell b
7.3209
Å
Cell c
9.4008
Å
α angle
110.96
°
β angle
72.20
°
γ angle
75.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd5Hg5Bi2
Cd
5.00 · 41.7%
Hg
5.00 · 41.7%
Bi
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0676
eV/atom
Formation energy
0.0676
eV/atom
Corrected total energy
-13.3727
eV
Raw total energy
-13.3727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0970
eV
DOS at Fermi level
3.9859
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_131_spg2

Decomposition

Cd Hg Bi

Computed at

2023-06-18 22:49:18.837895

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: agm005653409).

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 agm005653409
data_agm005653409
_cell_length_a     5.67477
_cell_length_b     7.32093
_cell_length_c     9.40084
_cell_angle_alpha  110.96366
_cell_angle_beta   72.19828
_cell_angle_gamma  75.84473
_cell_volume       318.54171
_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 0.72143 0.20231 0.38126 1.00000
  Cd2 Cd 0.93687 0.27870 0.80284 1.00000
  Cd3 Cd 0.06313 0.72130 0.19716 1.00000
  Cd4 Cd 0.27857 0.79769 0.61874 1.00000
  Cd5 Cd 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.63992 0.76721 0.96230 1.00000
  Hg3 Hg 0.29099 0.03057 0.38653 1.00000
  Hg4 Hg 0.70901 0.96943 0.61347 1.00000
  Hg5 Hg 0.36008 0.23279 0.03770 1.00000
  Bi1 Bi 0.36687 0.48445 0.77375 1.00000
  Bi2 Bi 0.63313 0.51555 0.22625 1.00000
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