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K8RbHg3

Alexandria ALEX

Alex-ID: agm006004232 · Space group: R-3m (#166)

Basic Information

Formula
K8RbHg3
Alex-ID
agm006004232
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
649.50
ų
Cell a
11.6422
Å
Cell b
11.6422
Å
Cell c
8.7061
Å
α angle
48.04
°
β angle
48.04
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8RbHg3
K
8.00 · 66.7%
Rb
1.00 · 8.3%
Hg
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0639
eV/atom
Formation energy
-0.0574
eV/atom
Corrected total energy
-11.5572
eV
Raw total energy
-11.5572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1838
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_278_spg166

Decomposition

Rb3Hg K3Hg

Computed at

2023-09-08 05:21:53.892982

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: agm006004232).

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 agm006004232
data_agm006004232
_cell_length_a     11.64216
_cell_length_b     11.64215
_cell_length_c     8.70614
_cell_angle_alpha  48.03955
_cell_angle_beta   48.03954
_cell_angle_gamma  60.00000
_cell_volume       649.49881
_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
  K1 K 0.73924 0.73924 0.78229 1.00000
  K2 K 0.26076 0.26076 0.21771 1.00000
  K3 K 0.76499 0.76499 0.26995 1.00000
  K4 K 0.76499 0.20007 0.26995 1.00000
  K5 K 0.20007 0.76499 0.26995 1.00000
  K6 K 0.79993 0.23501 0.73005 1.00000
  K7 K 0.23501 0.79993 0.73005 1.00000
  K8 K 0.23501 0.23501 0.73005 1.00000
  Rb1 Rb 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.50000 0.00000 1.00000
  Hg2 Hg 0.50000 0.00000 0.00000 1.00000
  Hg3 Hg 0.50000 0.50000 0.00000 1.00000
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