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Cs3Hg7Bi2

Alexandria ALEX

Alex-ID: agm101445490 · Space group: R-3m (#166)

Basic Information

Formula
Cs3Hg7Bi2
Alex-ID
agm101445490
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
433.81
ų
Cell a
11.4682
Å
Cell b
11.4682
Å
Cell c
11.4682
Å
α angle
34.59
°
β angle
34.59
°
γ angle
34.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Hg7Bi2
Cs
3.00 · 25.0%
Hg
7.00 · 58.3%
Bi
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0875
eV/atom
Formation energy
-0.1416
eV/atom
Corrected total energy
-14.5571
eV
Raw total energy
-14.5571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Cs5Hg19 CsHgBi Hg

Computed at

2025-05-15 23:53:39

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: agm101445490).

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 agm101445490
data_agm101445490
_cell_length_a     11.46817
_cell_length_b     11.46817
_cell_length_c     11.46817
_cell_angle_alpha  34.59405
_cell_angle_beta   34.59405
_cell_angle_gamma  34.59405
_cell_volume       433.81362
_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 0.00000 1.00000
  Cs2 Cs 0.85618 0.85618 0.85618 1.00000
  Cs3 Cs 0.14382 0.14382 0.14382 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.41069 0.41069 0.92648 1.00000
  Hg3 Hg 0.92648 0.41069 0.41069 1.00000
  Hg4 Hg 0.41069 0.92648 0.41069 1.00000
  Hg5 Hg 0.58931 0.58931 0.07352 1.00000
  Hg6 Hg 0.58931 0.07352 0.58931 1.00000
  Hg7 Hg 0.07352 0.58931 0.58931 1.00000
  Bi1 Bi 0.66123 0.66123 0.66123 1.00000
  Bi2 Bi 0.33877 0.33877 0.33877 1.00000
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