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Cs3Rb4Hg3

Alexandria ALEX

Alex-ID: agm005681637 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Cs3Rb4Hg3
Alex-ID
agm005681637
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
1,285.56
ų
Cell a
11.8642
Å
Cell b
11.8642
Å
Cell c
11.8642
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Rb4Hg3
Cs
6.00 · 30.0%
Rb
8.00 · 40.0%
Hg
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-0.1247
eV/atom
Corrected total energy
-17.5393
eV
Raw total energy
-17.5393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

CsRbHg Rb

Computed at

2023-06-29 09:05:38.952205

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: agm005681637).

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 agm005681637
data_agm005681637
_cell_length_a     11.86419
_cell_length_b     11.86419
_cell_length_c     11.86419
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1285.56030
_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 0.62500 0.75000 0.87500 1.00000
  Cs2 Cs 0.87500 0.25000 0.62500 1.00000
  Cs3 Cs 0.12500 0.37500 0.25000 1.00000
  Cs4 Cs 0.37500 0.12500 0.75000 1.00000
  Cs5 Cs 0.25000 0.87500 0.12500 1.00000
  Cs6 Cs 0.75000 0.62500 0.37500 1.00000
  Rb1 Rb 0.00000 0.00000 0.33626 1.00000
  Rb2 Rb 0.50000 0.33626 0.50000 1.00000
  Rb3 Rb 0.66374 0.16374 0.16374 1.00000
  Rb4 Rb 0.00000 0.00000 0.83626 1.00000
  Rb5 Rb 0.83626 0.50000 1.00000 1.00000
  Rb6 Rb 0.50000 0.83626 0.50000 1.00000
  Rb7 Rb 0.33626 0.50000 1.00000 1.00000
  Rb8 Rb 0.16374 0.66374 0.66374 1.00000
  Hg1 Hg 0.12500 0.75000 0.37500 1.00000
  Hg2 Hg 0.37500 0.25000 0.12500 1.00000
  Hg3 Hg 0.62500 0.87500 0.25000 1.00000
  Hg4 Hg 0.87500 0.62500 0.75000 1.00000
  Hg5 Hg 0.25000 0.37500 0.62500 1.00000
  Hg6 Hg 0.75000 0.12500 0.87500 1.00000
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