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Cs2Hg3Bi

Alexandria ALEX

Alex-ID: agm017291044 · Space group: Imm2 (#44)

Basic Information

Formula
Cs2Hg3Bi
Alex-ID
agm017291044
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
262.00
ų
Cell a
7.5590
Å
Cell b
7.5590
Å
Cell c
9.4393
Å
α angle
51.36
°
β angle
128.64
°
γ angle
139.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Hg3Bi
Cs
2.00 · 33.3%
Hg
3.00 · 50.0%
Bi
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2769
eV/atom
Corrected total energy
-8.3381
eV
Raw total energy
-8.3381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9575
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_228_spg8

Decomposition

Cs2Hg3Bi

Computed at

2025-04-13 15:45:35

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: agm017291044).

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 agm017291044
data_agm017291044
_cell_length_a     7.55898
_cell_length_b     7.55898
_cell_length_c     9.43927
_cell_angle_alpha  51.36411
_cell_angle_beta   128.63589
_cell_angle_gamma  139.38049
_cell_volume       262.00097
_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 0.74382 0.25618 0.24103 1.00000
  Cs2 Cs 0.25726 0.74274 0.75553 1.00000
  Hg1 Hg 0.50019 0.49981 0.65864 1.00000
  Hg2 Hg 0.00090 0.99910 0.16978 1.00000
  Hg3 Hg 0.99995 0.00005 0.83663 1.00000
  Bi1 Bi 0.50106 0.49894 0.33838 1.00000
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