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Cs2K2Rb2Hg

Alexandria ALEX

Alex-ID: agm075657432 · Space group: P1 (#1)

Basic Information

Formula
Cs2K2Rb2Hg
Alex-ID
agm075657432
Elements
4
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
538.71
ų
Cell a
8.4713
Å
Cell b
7.6796
Å
Cell c
11.2423
Å
α angle
101.34
°
β angle
110.38
°
γ angle
118.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2K2Rb2Hg
Cs
2.00 · 28.6%
K
2.00 · 28.6%
Rb
2.00 · 28.6%
Hg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
-0.0449
eV/atom
Corrected total energy
-6.5275
eV
Raw total energy
-6.5275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0666
eV
DOS at Fermi level
5.5801
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_67_spg12

Decomposition

Cs2Hg Cs K3Hg Rb

Computed at

2025-06-17 12:03:52

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: agm075657432).

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 agm075657432
data_agm075657432
_cell_length_a     8.47135
_cell_length_b     7.67958
_cell_length_c     11.24228
_cell_angle_alpha  101.33523
_cell_angle_beta   110.37532
_cell_angle_gamma  118.77643
_cell_volume       538.70779
_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 0.88028 0.32412 0.87885 1.00000
  Cs2 Cs 0.34999 0.91357 0.36025 1.00000
  K1 K 0.50469 0.37056 0.11113 1.00000
  K2 K 0.41875 0.57275 0.75428 1.00000
  Rb1 Rb 0.94638 0.78297 0.62601 1.00000
  Rb2 Rb 0.91825 0.14127 0.27639 1.00000
  Hg1 Hg 0.98167 0.89477 0.99310 1.00000
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