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Cs3Hg7Bi4

Alexandria ALEX

Alex-ID: agm005705751 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Hg7Bi4
Alex-ID
agm005705751
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
554.55
ų
Cell a
5.3599
Å
Cell b
10.9100
Å
Cell c
10.5566
Å
α angle
70.68
°
β angle
75.29
°
γ angle
75.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Hg7Bi4
Cs
3.00 · 21.4%
Hg
7.00 · 50.0%
Bi
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0678
eV/atom
Formation energy
-0.1378
eV/atom
Corrected total energy
-22.5484
eV
Raw total energy
-22.5484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9339
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

CsHgBi CsBi2 Hg

Computed at

2023-06-29 16:59:05.618867

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: agm005705751).

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 agm005705751
data_agm005705751
_cell_length_a     5.35991
_cell_length_b     10.90999
_cell_length_c     10.55657
_cell_angle_alpha  70.67797
_cell_angle_beta   75.29373
_cell_angle_gamma  75.78020
_cell_volume       554.55066
_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 0.32227 0.18096 0.17451 1.00000
  Cs2 Cs 0.67773 0.81904 0.82549 1.00000
  Cs3 Cs 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.30077 0.86490 0.53356 1.00000
  Hg2 Hg 0.49885 0.25067 0.75163 1.00000
  Hg3 Hg 0.81986 0.44854 0.91176 1.00000
  Hg4 Hg 0.69923 0.13510 0.46644 1.00000
  Hg5 Hg 0.18014 0.55146 0.08824 1.00000
  Hg6 Hg 0.00000 0.00000 0.00000 1.00000
  Hg7 Hg 0.50115 0.74933 0.24837 1.00000
  Bi1 Bi 0.65582 0.46905 0.21930 1.00000
  Bi2 Bi 0.34418 0.53095 0.78070 1.00000
  Bi3 Bi 0.91764 0.87867 0.28605 1.00000
  Bi4 Bi 0.08236 0.12133 0.71395 1.00000
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