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Cs3Hg7Sb4

Alexandria ALEX

Alex-ID: agm005704963 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Hg7Sb4
Alex-ID
agm005704963
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
543.54
ų
Cell a
5.1588
Å
Cell b
10.8639
Å
Cell c
10.7350
Å
α angle
70.88
°
β angle
76.10
°
γ angle
76.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Hg7Sb4
Cs
3.00 · 21.4%
Hg
7.00 · 50.0%
Sb
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0791
eV/atom
Formation energy
-0.1585
eV/atom
Corrected total energy
-23.8045
eV
Raw total energy
-23.8045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5386
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

CsHgSb Sb Hg

Computed at

2023-07-01 11:06:10.336254

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: agm005704963).

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 agm005704963
data_agm005704963
_cell_length_a     5.15882
_cell_length_b     10.86389
_cell_length_c     10.73502
_cell_angle_alpha  70.88394
_cell_angle_beta   76.10445
_cell_angle_gamma  76.28992
_cell_volume       543.54287
_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 0.31601 0.17883 0.18916 1.00000
  Cs2 Cs 0.68399 0.82117 0.81085 1.00000
  Cs3 Cs 1.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.30597 0.86706 0.52047 1.00000
  Hg2 Hg 0.49194 0.25058 0.76483 1.00000
  Hg3 Hg 0.81761 0.44865 0.91580 1.00000
  Hg4 Hg 0.69404 0.13294 0.47953 1.00000
  Hg5 Hg 0.18239 0.55135 0.08421 1.00000
  Hg6 Hg 1.00000 1.00000 0.00001 1.00000
  Hg7 Hg 0.50807 0.74942 0.23517 1.00000
  Sb1 Sb 0.65564 0.48099 0.20815 1.00000
  Sb2 Sb 0.34435 0.51902 0.79185 1.00000
  Sb3 Sb 0.92871 0.87507 0.26831 1.00000
  Sb4 Sb 0.07130 0.12493 0.73168 1.00000
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