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Cs3Cd8Hg

Alexandria ALEX

Alex-ID: agm003585508 · Space group: R3m (#160)

Basic Information

Formula
Cs3Cd8Hg
Alex-ID
agm003585508
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
409.44
ų
Cell a
6.5943
Å
Cell b
6.5943
Å
Cell c
11.5197
Å
α angle
73.37
°
β angle
73.37
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Cd8Hg
Cs
3.00 · 25.0%
Cd
8.00 · 66.7%
Hg
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0935
eV/atom
Formation energy
-0.0005
eV/atom
Corrected total energy
-10.3245
eV
Raw total energy
-10.3245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6803
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

CsCd11 Cs3Cd8 CsHg

Computed at

2022-04-07 16:36:30.162959

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: agm003585508).

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 agm003585508
data_agm003585508
_cell_length_a     6.59427
_cell_length_b     6.59427
_cell_length_c     11.51969
_cell_angle_alpha  73.36837
_cell_angle_beta   73.36837
_cell_angle_gamma  60.00000
_cell_volume       409.43858
_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
  Cs1 Cs 0.37568 0.37568 0.87297 1.00000
  Cs2 Cs 0.99466 0.99466 0.01603 1.00000
  Cs3 Cs 0.50367 0.50367 0.48898 1.00000
  Cd1 Cd 0.93641 0.43422 0.19515 1.00000
  Cd2 Cd 0.44604 0.93819 0.67758 1.00000
  Cd3 Cd 0.43422 0.43422 0.19515 1.00000
  Cd4 Cd 0.93819 0.93819 0.67758 1.00000
  Cd5 Cd 0.18917 0.18917 0.43250 1.00000
  Cd6 Cd 0.68707 0.68707 0.93878 1.00000
  Cd7 Cd 0.43422 0.93641 0.19515 1.00000
  Cd8 Cd 0.93819 0.44604 0.67758 1.00000
  Hg1 Hg 0.87247 0.87247 0.38259 1.00000
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