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CsRbHg

Alexandria ALEX

Alex-ID: agm017332054 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
CsRbHg
Alex-ID
agm017332054
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
533.36
ų
Cell a
10.3579
Å
Cell b
10.3579
Å
Cell c
5.7405
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRbHg
Cs
3.00 · 33.3%
Rb
3.00 · 33.3%
Hg
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.1448
eV/atom
Corrected total energy
-7.8585
eV
Raw total energy
-7.8585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7362_spg189

Decomposition

CsRbHg

Computed at

2024-12-23 10:55:48

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: agm017332054).

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 agm017332054
data_agm017332054
_cell_length_a     10.35789
_cell_length_b     10.35789
_cell_length_c     5.74050
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       533.36298
_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 0.40742 0.50000 1.00000
  Cs2 Cs 0.40742 0.00000 0.50000 1.00000
  Cs3 Cs 0.59258 0.59258 0.50000 1.00000
  Rb1 Rb 0.25315 0.25315 0.00000 1.00000
  Rb2 Rb 0.00000 0.74685 0.00000 1.00000
  Rb3 Rb 0.74685 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Hg2 Hg 0.33333 0.66667 0.00000 1.00000
  Hg3 Hg 0.66667 0.33333 0.00000 1.00000
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