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KRbHg

Alexandria ALEX

Alex-ID: agm099343376 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
KRbHg
Alex-ID
agm099343376
Elements
3
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
327.80
ų
Cell a
5.1081
Å
Cell b
5.2280
Å
Cell c
12.5310
Å
α angle
90.00
°
β angle
101.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRbHg
K
2.00 · 33.3%
Rb
2.00 · 33.3%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
-0.1372
eV/atom
Corrected total energy
-5.6844
eV
Raw total energy
-5.6844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0825
eV
DOS at Fermi level
4.3452
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_684_spg38

Decomposition

Rb2Hg K5Hg3 Rb3Hg

Computed at

2025-04-15 18:26:18

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: agm099343376).

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 agm099343376
data_agm099343376
_cell_length_a     5.10812
_cell_length_b     5.22804
_cell_length_c     12.53098
_cell_angle_alpha  90.00000
_cell_angle_beta   101.60853
_cell_angle_gamma  90.00000
_cell_volume       327.80092
_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 0.85053 0.50000 0.15445 1.00000
  K2 K 0.08992 0.50000 0.63434 1.00000
  Rb1 Rb 0.70315 0.00000 0.85473 1.00000
  Rb2 Rb 0.46542 0.00000 0.39023 1.00000
  Hg1 Hg 0.24623 0.50000 0.94049 1.00000
  Hg2 Hg 0.31455 0.00000 0.08181 1.00000
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