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Cs2Cd3Hg8

Alexandria ALEX

Alex-ID: agm005647908 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Cd3Hg8
Alex-ID
agm005647908
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
418.17
ų
Cell a
6.5541
Å
Cell b
7.0414
Å
Cell c
9.9747
Å
α angle
110.67
°
β angle
102.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Cd3Hg8
Cs
2.00 · 15.4%
Cd
3.00 · 23.1%
Hg
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0438
eV/atom
Formation energy
-0.0904
eV/atom
Corrected total energy
-8.5459
eV
Raw total energy
-8.5459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0315
eV
DOS at Fermi level
4.1116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_171_spg12

Decomposition

Cs2CdHg6 Hg Cd

Computed at

2023-06-15 15:04:31.830807

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: agm005647908).

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 agm005647908
data_agm005647908
_cell_length_a     6.55405
_cell_length_b     7.04142
_cell_length_c     9.97471
_cell_angle_alpha  110.66869
_cell_angle_beta   102.94767
_cell_angle_gamma  90.00000
_cell_volume       418.17054
_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 0.69134 0.81051 0.62102 1.00000
  Cs2 Cs 0.30866 0.18949 0.37898 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 1.00000 0.78521 1.00000 1.00000
  Cd3 Cd 0.00000 0.21479 0.00000 1.00000
  Hg1 Hg 0.66962 0.42921 0.85841 1.00000
  Hg2 Hg 0.33038 0.57079 0.14159 1.00000
  Hg3 Hg 0.12317 0.71191 0.42382 1.00000
  Hg4 Hg 0.87683 0.28809 0.57618 1.00000
  Hg5 Hg 0.74938 0.38058 0.23861 1.00000
  Hg6 Hg 0.74938 0.85804 0.23861 1.00000
  Hg7 Hg 0.25062 0.14196 0.76139 1.00000
  Hg8 Hg 0.25062 0.61942 0.76139 1.00000
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