Navigation

HEAS Data Platform · Materials Science Database

Cs3Rb3Hg

Alexandria ALEX

Alex-ID: agm005882831 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Cs3Rb3Hg
Alex-ID
agm005882831
Elements
3
Sites
14
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
1,225.01
ų
Cell a
15.5925
Å
Cell b
15.5925
Å
Cell c
5.8181
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Rb3Hg
Cs
6.00 · 42.9%
Rb
6.00 · 42.9%
Hg
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
-0.0399
eV/atom
Corrected total energy
-12.2250
eV
Raw total energy
-12.2250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_785_spg194

Decomposition

Cs2Hg Cs Rb

Computed at

2023-08-09 10:57:35.185498

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: agm005882831).

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 agm005882831
data_agm005882831
_cell_length_a     15.59249
_cell_length_b     15.59249
_cell_length_c     5.81805
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1225.00832
_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 0.66995 0.83498 0.75000 1.00000
  Cs2 Cs 0.16502 0.33005 0.75000 1.00000
  Cs3 Cs 0.16502 0.83498 0.75000 1.00000
  Cs4 Cs 0.33005 0.16502 0.25000 1.00000
  Cs5 Cs 0.83498 0.66995 0.25000 1.00000
  Cs6 Cs 0.83498 0.16502 0.25000 1.00000
  Rb1 Rb 0.86315 0.43157 0.75000 1.00000
  Rb2 Rb 0.56843 0.13685 0.75000 1.00000
  Rb3 Rb 0.56843 0.43157 0.75000 1.00000
  Rb4 Rb 0.13685 0.56843 0.25000 1.00000
  Rb5 Rb 0.43157 0.86315 0.25000 1.00000
  Rb6 Rb 0.43157 0.56843 0.25000 1.00000
  Hg1 Hg 0.33333 0.66667 0.75000 1.00000
  Hg2 Hg 0.66667 0.33333 0.25000 1.00000
Get direct link