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KRbHg

Alexandria ALEX

Alex-ID: agm002089869 · Space group: Cm (#8)

Basic Information

Formula
KRbHg
Alex-ID
agm002089869
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
328.44
ų
Cell a
5.1013
Å
Cell b
7.2605
Å
Cell c
9.3906
Å
α angle
78.87
°
β angle
74.53
°
γ angle
89.93
°

Composition

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

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-0.1472
eV/atom
Corrected total energy
-5.7447
eV
Raw total energy
-5.7447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0690
eV
DOS at Fermi level
3.1714
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC_25_spg12

Decomposition

Rb2Hg K5Hg3 Rb3Hg

Computed at

2021-11-14 13:20:58

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: agm002089869).

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 agm002089869
data_agm002089869
_cell_length_a     5.10128
_cell_length_b     7.26047
_cell_length_c     9.39058
_cell_angle_alpha  78.86713
_cell_angle_beta   74.53341
_cell_angle_gamma  89.92733
_cell_volume       328.43775
_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 0.68625 0.55628 0.66866 1.00000
  K2 K 0.93620 0.43280 0.15855 1.00000
  Hg1 Hg 0.29242 0.35307 0.45262 1.00000
  Hg2 Hg 0.75708 0.10414 0.52582 1.00000
  Rb1 Rb 0.36582 0.89166 0.30499 1.00000
  Rb2 Rb 0.10814 0.01305 0.82975 1.00000
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