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Cs3(CdHg)2

Alexandria ALEX

Alex-ID: agm024646872 · Space group: R-3m (#166)

Basic Information

Formula
Cs3(CdHg)2
Alex-ID
agm024646872
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
359.33
ų
Cell a
5.3482
Å
Cell b
5.3482
Å
Cell c
14.8206
Å
α angle
79.88
°
β angle
100.12
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(CdHg)2
Cs
3.00 · 42.9%
Cd
2.00 · 28.6%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
-0.1278
eV/atom
Corrected total energy
-6.0327
eV
Raw total energy
-6.0327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4421
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_597_spg2

Decomposition

Cs2Hg Cs3Cd8 CsHg

Computed at

2025-03-18 10:13:53

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: agm024646872).

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 agm024646872
data_agm024646872
_cell_length_a     5.34823
_cell_length_b     5.34823
_cell_length_c     14.82062
_cell_angle_alpha  79.87867
_cell_angle_beta   100.12133
_cell_angle_gamma  120.04483
_cell_volume       359.33040
_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 0.00000 0.00000 0.50000 1.00000
  Cs2 Cs 0.11401 0.88599 0.85274 1.00000
  Cs3 Cs 0.88599 0.11401 0.14726 1.00000
  Cd1 Cd 0.72589 0.27411 0.68487 1.00000
  Cd2 Cd 0.27411 0.72589 0.31513 1.00000
  Hg1 Hg 0.60687 0.39313 0.31289 1.00000
  Hg2 Hg 0.39313 0.60687 0.68711 1.00000
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