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K3Rb7Hg4

Alexandria ALEX

Alex-ID: agm005701293 · Space group: C2/m (#12)

Basic Information

Formula
K3Rb7Hg4
Alex-ID
agm005701293
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
801.84
ų
Cell a
6.3051
Å
Cell b
10.5478
Å
Cell c
13.3256
Å
α angle
74.14
°
β angle
76.32
°
γ angle
72.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Rb7Hg4
K
3.00 · 21.4%
Rb
7.00 · 50.0%
Hg
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0334
eV/atom
Formation energy
-0.0980
eV/atom
Corrected total energy
-12.8959
eV
Raw total energy
-12.8959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0425
eV
DOS at Fermi level
6.2698
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_53_spg12

Decomposition

K5Hg3 Rb3Hg K3Hg

Computed at

2023-06-29 19:19:33.797864

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: agm005701293).

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 agm005701293
data_agm005701293
_cell_length_a     6.30506
_cell_length_b     10.54781
_cell_length_c     13.32561
_cell_angle_alpha  74.13869
_cell_angle_beta   76.31540
_cell_angle_gamma  72.60964
_cell_volume       801.84250
_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 0.34397 0.09234 0.21973 1.00000
  K2 K 0.65603 0.90766 0.78027 1.00000
  K3 K 0.00000 0.50000 0.50000 1.00000
  Rb1 Rb 0.31317 0.82613 0.54753 1.00000
  Rb2 Rb 0.45757 0.33279 0.75206 1.00000
  Rb3 Rb 0.80962 0.49387 0.88689 1.00000
  Rb4 Rb 0.68683 0.17387 0.45247 1.00000
  Rb5 Rb 0.19038 0.50613 0.11311 1.00000
  Rb6 Rb 0.00000 0.00000 0.00000 1.00000
  Rb7 Rb 0.54243 0.66721 0.24794 1.00000
  Hg1 Hg 0.76993 0.29571 0.16443 1.00000
  Hg2 Hg 0.23007 0.70429 0.83557 1.00000
  Hg3 Hg 0.91269 0.85066 0.32397 1.00000
  Hg4 Hg 0.08731 0.14934 0.67603 1.00000
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