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Cs5(CdHg6)2

Alexandria ALEX

Alex-ID: agm005683261 · Space group: C2/m (#12)

Basic Information

Formula
Cs5(CdHg6)2
Alex-ID
agm005683261
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
750.35
ų
Cell a
9.1564
Å
Cell b
8.2767
Å
Cell c
11.2826
Å
α angle
68.48
°
β angle
72.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5(CdHg6)2
Cs
5.00 · 26.3%
Cd
2.00 · 10.5%
Hg
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0644
eV/atom
Formation energy
-0.1386
eV/atom
Corrected total energy
-13.0939
eV
Raw total energy
-13.0939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5491
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_310_spg12

Decomposition

CsHg2 CsCd11 Cs2CdHg6

Computed at

2023-06-27 15:01:06.321721

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: agm005683261).

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 agm005683261
data_agm005683261
_cell_length_a     9.15635
_cell_length_b     8.27671
_cell_length_c     11.28255
_cell_angle_alpha  68.48207
_cell_angle_beta   72.01271
_cell_angle_gamma  90.00001
_cell_volume       750.34609
_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 0.59316 0.77462 0.45077 1.00000
  Cs2 Cs 0.05720 0.67999 0.64001 1.00000
  Cs3 Cs 0.50000 0.00000 0.00000 1.00000
  Cs4 Cs 0.94280 0.32001 0.35999 1.00000
  Cs5 Cs 0.40684 0.22538 0.54923 1.00000
  Cd1 Cd 0.00000 0.80611 0.00000 1.00000
  Cd2 Cd 1.00000 0.19389 1.00000 1.00000
  Hg1 Hg 0.96045 0.12358 0.75285 1.00000
  Hg2 Hg 0.69862 0.38787 0.69563 1.00000
  Hg3 Hg 0.69862 0.91651 0.69563 1.00000
  Hg4 Hg 0.32167 0.40036 0.82108 1.00000
  Hg5 Hg 0.32167 0.77855 0.82108 1.00000
  Hg6 Hg 0.67775 0.54043 0.91913 1.00000
  Hg7 Hg 0.32225 0.45957 0.08087 1.00000
  Hg8 Hg 0.67833 0.59964 0.17892 1.00000
  Hg9 Hg 0.67833 0.22145 0.17892 1.00000
  Hg10 Hg 0.30138 0.61213 0.30437 1.00000
  Hg11 Hg 0.30138 0.08349 0.30437 1.00000
  Hg12 Hg 0.03955 0.87642 0.24715 1.00000
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