Navigation

HEAS Data Platform · Materials Science Database

CdHgSb

Alexandria ALEX

Alex-ID: agm005654347 · Space group: P4/nmm (#129)

Basic Information

Formula
CdHgSb
Alex-ID
agm005654347
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
175.75
ų
Cell a
4.0177
Å
Cell b
4.0185
Å
Cell c
12.3370
Å
α angle
70.47
°
β angle
70.71
°
γ angle
90.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdHgSb
Cd
2.00 · 33.3%
Hg
2.00 · 33.3%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1348
eV/atom
Formation energy
0.1067
eV/atom
Corrected total energy
-10.1733
eV
Raw total energy
-10.1733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
1.9657
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9946_spg129

Decomposition

Hg CdSb

Computed at

2023-06-17 04:04:07.023140

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: agm005654347).

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 agm005654347
data_agm005654347
_cell_length_a     4.01773
_cell_length_b     4.01848
_cell_length_c     12.33700
_cell_angle_alpha  70.46751
_cell_angle_beta   70.70612
_cell_angle_gamma  90.13331
_cell_volume       175.74665
_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 0.11546 0.98154 0.24515 1.00000
  Cd2 Cd 0.43056 0.30220 0.42658 1.00000
  Hg1 Hg 0.71299 0.58032 0.14928 1.00000
  Hg2 Hg 0.83330 0.70380 0.52232 1.00000
  Sb1 Sb 0.56897 0.43861 0.78999 1.00000
  Sb2 Sb 0.97715 0.84571 0.88156 1.00000
Get direct link