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Cs4Rb2Hg2O

Alexandria ALEX

Alex-ID: agm004564985 · Space group: C2/m (#12)

Basic Information

Formula
Cs4Rb2Hg2O
Alex-ID
agm004564985
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
490.82
ų
Cell a
7.7699
Å
Cell b
8.6134
Å
Cell c
8.6134
Å
α angle
60.05
°
β angle
80.76
°
γ angle
80.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Rb2Hg2O
Cs
4.00 · 44.4%
Rb
2.00 · 22.2%
Hg
2.00 · 22.2%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
-0.4725
eV/atom
Corrected total energy
-15.2931
eV
Raw total energy
-14.5908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
6.2250
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_90_spg12

Decomposition

CsRbHg RbHg Cs3O

Computed at

2022-06-19 19:25:02.916321

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: agm004564985).

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 agm004564985
data_agm004564985
_cell_length_a     7.76989
_cell_length_b     8.61336
_cell_length_c     8.61336
_cell_angle_alpha  60.05136
_cell_angle_beta   80.76359
_cell_angle_gamma  80.76359
_cell_volume       490.81810
_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 0.31564 0.68256 0.15550 1.00000
  Cs2 Cs 0.68436 0.84450 0.31744 1.00000
  Cs3 Cs 0.68436 0.31744 0.84450 1.00000
  Cs4 Cs 0.31564 0.15550 0.68256 1.00000
  Rb1 Rb 0.22275 0.15871 0.15871 1.00000
  Rb2 Rb 0.77725 0.84129 0.84129 1.00000
  Hg1 Hg 0.23971 0.66544 0.66544 1.00000
  Hg2 Hg 0.76029 0.33456 0.33456 1.00000
  O1 O 0.50000 0.00000 0.00000 1.00000
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