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Cs4Rb2HgBi2

Alexandria ALEX

Alex-ID: agm004566232 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cs4Rb2HgBi2
Alex-ID
agm004566232
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
549.57
ų
Cell a
6.1200
Å
Cell b
9.6999
Å
Cell c
9.6999
Å
α angle
75.88
°
β angle
81.95
°
γ angle
81.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Rb2HgBi2
Cs
4.00 · 44.4%
Rb
2.00 · 22.2%
Hg
1.00 · 11.1%
Bi
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0899
eV/atom
Formation energy
-0.2528
eV/atom
Corrected total energy
-15.7586
eV
Raw total energy
-15.7586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0546
eV
DOS at Fermi level
2.8079
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D4_160_spg12

Decomposition

RbHg Cs4HgBi2 Cs2RbBi

Computed at

2022-06-20 08:19:58.213097

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: agm004566232).

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 agm004566232
data_agm004566232
_cell_length_a     6.12004
_cell_length_b     9.69988
_cell_length_c     9.69988
_cell_angle_alpha  75.88497
_cell_angle_beta   81.95356
_cell_angle_gamma  81.95356
_cell_volume       549.56846
_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 0.20255 0.65622 0.07728 1.00000
  Cs2 Cs 0.79745 0.92272 0.34378 1.00000
  Cs3 Cs 0.79745 0.34378 0.92272 1.00000
  Cs4 Cs 0.20255 0.07728 0.65622 1.00000
  Rb1 Rb 0.28041 0.63775 0.63775 1.00000
  Rb2 Rb 0.71959 0.36225 0.36225 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Bi1 Bi 0.28784 0.18827 0.18827 1.00000
  Bi2 Bi 0.71216 0.81173 0.81173 1.00000
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