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Cs2Rb12Hg7

Alexandria ALEX

Alex-ID: agm005667312 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Cs2Rb12Hg7
Alex-ID
agm005667312
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
1,218.45
ų
Cell a
5.7922
Å
Cell b
15.5854
Å
Cell c
15.5854
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Rb12Hg7
Cs
2.00 · 9.5%
Rb
12.00 · 57.1%
Hg
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
-0.1251
eV/atom
Corrected total energy
-18.4771
eV
Raw total energy
-18.4771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5548
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_5_spg147

Decomposition

Rb2Hg CsRbHg

Computed at

2023-06-21 09:11:30.544056

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: agm005667312).

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 agm005667312
data_agm005667312
_cell_length_a     5.79220
_cell_length_b     15.58538
_cell_length_c     15.58538
_cell_angle_alpha  120.00001
_cell_angle_beta   90.00002
_cell_angle_gamma  89.99999
_cell_volume       1218.45405
_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 0.24849 0.33333 0.66667 1.00000
  Cs2 Cs 0.75151 0.66667 0.33333 1.00000
  Rb1 Rb 0.25085 0.61829 0.05918 1.00000
  Rb2 Rb 0.25085 0.44090 0.38171 1.00000
  Rb3 Rb 0.25085 0.94082 0.55910 1.00000
  Rb4 Rb 0.74915 0.38171 0.94082 1.00000
  Rb5 Rb 0.74915 0.55910 0.61829 1.00000
  Rb6 Rb 0.74915 0.05918 0.44090 1.00000
  Rb7 Rb 0.24576 0.11016 0.25670 1.00000
  Rb8 Rb 0.24576 0.14654 0.88984 1.00000
  Rb9 Rb 0.24576 0.74330 0.85346 1.00000
  Rb10 Rb 0.75424 0.88984 0.74330 1.00000
  Rb11 Rb 0.75424 0.85346 0.11016 1.00000
  Rb12 Rb 0.75424 0.25670 0.14654 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Hg2 Hg 0.25084 0.87556 0.29071 1.00000
  Hg3 Hg 0.25084 0.41515 0.12444 1.00000
  Hg4 Hg 0.25084 0.70929 0.58485 1.00000
  Hg5 Hg 0.74916 0.12444 0.70929 1.00000
  Hg6 Hg 0.74916 0.58485 0.87556 1.00000
  Hg7 Hg 0.74916 0.29071 0.41515 1.00000
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