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Cd6Hg10Sb

Alexandria ALEX

Alex-ID: agm006092425 · Space group: P-31m (#162)

Alexandria Database API

Basic Information

Formula
Cd6Hg10Sb
Alex-ID
agm006092425
Elements
3
Sites
17
Space group
P-31m (#162)
Crystal system
trigonal
Volume
436.73
ų
Cell a
5.6186
Å
Cell b
9.4739
Å
Cell c
9.4739
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd6Hg10Sb
Cd
6.00 · 35.3%
Hg
10.00 · 58.8%
Sb
1.00 · 5.9%

Energy & Stability

Energy above hull
0.0977
eV/atom
Formation energy
0.0928
eV/atom
Corrected total energy
-11.6957
eV
Raw total energy
-11.6957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3752
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C10_23_spg162

Decomposition

Cd Hg CdSb

Computed at

2023-08-07 11:40:58.489791

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: agm006092425).

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 agm006092425
data_agm006092425
_cell_length_a     5.61862
_cell_length_b     9.47388
_cell_length_c     9.47390
_cell_angle_alpha  120.00001
_cell_angle_beta   90.00007
_cell_angle_gamma  89.99993
_cell_volume       436.73391
_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 0.71631 0.39693 0.39693 1.00000
  Cd2 Cd 0.71631 0.00000 0.60307 1.00000
  Cd3 Cd 0.71631 0.60307 1.00000 1.00000
  Cd4 Cd 0.28369 0.60307 0.60307 1.00000
  Cd5 Cd 0.28369 1.00000 0.39693 1.00000
  Cd6 Cd 0.28369 0.39693 0.00000 1.00000
  Hg1 Hg 0.80556 0.73683 0.73683 1.00000
  Hg2 Hg 0.80556 1.00000 0.26317 1.00000
  Hg3 Hg 0.80556 0.26317 0.00000 1.00000
  Hg4 Hg 0.19444 0.26317 0.26317 1.00000
  Hg5 Hg 0.19444 0.00000 0.73683 1.00000
  Hg6 Hg 0.19444 0.73683 1.00000 1.00000
  Hg7 Hg 0.50000 0.33333 0.66667 1.00000
  Hg8 Hg 0.50000 0.66667 0.33333 1.00000
  Hg9 Hg 0.00000 0.66667 0.33333 1.00000
  Hg10 Hg 0.00000 0.33333 0.66667 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
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