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CsRbHg

Alexandria ALEX

Alex-ID: agm017253771 · Space group: Cmcm (#63)

Basic Information

Formula
CsRbHg
Alex-ID
agm017253771
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
394.67
ų
Cell a
13.9725
Å
Cell b
13.9725
Å
Cell c
5.3755
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRbHg
Cs
2.00 · 33.3%
Rb
2.00 · 33.3%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-0.1388
eV/atom
Corrected total energy
-5.2029
eV
Raw total energy
-5.2029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
4.5634
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_600_spg11

Decomposition

CsRbHg

Computed at

2025-04-14 12:52:27

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: agm017253771).

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 agm017253771
data_agm017253771
_cell_length_a     13.97247
_cell_length_b     13.97247
_cell_length_c     5.37549
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.90944
_cell_volume       394.67057
_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 0.17986 0.82014 0.75000 1.00000
  Cs2 Cs 0.82014 0.17986 0.25000 1.00000
  Rb1 Rb 0.43354 0.56646 0.75000 1.00000
  Rb2 Rb 0.56646 0.43354 0.25000 1.00000
  Hg1 Hg 0.02973 0.97027 0.75000 1.00000
  Hg2 Hg 0.97027 0.02973 0.25000 1.00000
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