Navigation

HEAS Data Platform · Materials Science Database

CdHg4Bi

Alexandria ALEX

Alex-ID: agm005752088 · Space group: P-1 (#2)

Basic Information

Formula
CdHg4Bi
Alex-ID
agm005752088
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
341.91
ų
Cell a
6.1965
Å
Cell b
8.4097
Å
Cell c
9.2082
Å
α angle
85.07
°
β angle
101.40
°
γ angle
133.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdHg4Bi
Cd
2.00 · 16.7%
Hg
8.00 · 66.7%
Bi
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0710
eV/atom
Formation energy
0.0710
eV/atom
Corrected total energy
-11.6444
eV
Raw total energy
-11.6444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
2.8680
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2794_spg2

Decomposition

Cd Hg Bi

Computed at

2023-07-27 22:49:17.286841

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: agm005752088).

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 agm005752088
data_agm005752088
_cell_length_a     6.19652
_cell_length_b     8.40970
_cell_length_c     9.20816
_cell_angle_alpha  85.07157
_cell_angle_beta   101.39769
_cell_angle_gamma  133.22957
_cell_volume       341.90595
_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 0.07661 0.74147 0.88340 1.00000
  Cd2 Cd 0.92339 0.25853 0.11660 1.00000
  Hg1 Hg 0.61010 0.78521 0.51110 1.00000
  Hg2 Hg 0.58447 0.75307 0.83424 1.00000
  Hg3 Hg 0.04842 0.71111 0.55353 1.00000
  Hg4 Hg 0.02185 0.74743 0.21439 1.00000
  Hg5 Hg 0.38990 0.21479 0.48890 1.00000
  Hg6 Hg 0.95158 0.28889 0.44647 1.00000
  Hg7 Hg 0.41553 0.24693 0.16576 1.00000
  Hg8 Hg 0.97815 0.25257 0.78561 1.00000
  Bi1 Bi 0.48105 0.24147 0.83544 1.00000
  Bi2 Bi 0.51895 0.75853 0.16456 1.00000
Get direct link