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Cd3HgSb3

Alexandria ALEX

Alex-ID: agm005403846 · Space group: Pm-3n (#223)

Basic Information

Formula
Cd3HgSb3
Alex-ID
agm005403846
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
520.86
ų
Cell a
8.0459
Å
Cell b
8.0459
Å
Cell c
8.0459
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3HgSb3
Sb
6.00 · 42.9%
Hg
2.00 · 14.3%
Cd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2759
eV/atom
Formation energy
0.2398
eV/atom
Corrected total energy
-27.6400
eV
Raw total energy
-27.6400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.3793
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Hg CdSb

Computed at

2022-10-03 02:10:36

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: agm005403846).

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 agm005403846
data_agm005403846
_cell_length_a     8.04587
_cell_length_b     8.04587
_cell_length_c     8.04587
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       520.85834
_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
  Sb1 Sb 0.00000 0.25000 0.50000 1.00000
  Sb2 Sb 0.00000 0.75000 0.50000 1.00000
  Sb3 Sb 0.50000 0.00000 0.75000 1.00000
  Sb4 Sb 0.75000 0.50000 0.00000 1.00000
  Sb5 Sb 0.50000 0.00000 0.25000 1.00000
  Sb6 Sb 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
  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
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