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K2Rb2Hg3

Alexandria ALEX

Alex-ID: agm009071787 · Space group: C2/m (#12)

Basic Information

Formula
K2Rb2Hg3
Alex-ID
agm009071787
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
315.54
ų
Cell a
7.1182
Å
Cell b
7.1182
Å
Cell c
9.9646
Å
α angle
65.92
°
β angle
65.92
°
γ angle
44.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Rb2Hg3
K
2.00 · 28.6%
Rb
2.00 · 28.6%
Hg
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
-0.1561
eV/atom
Corrected total energy
-6.3149
eV
Raw total energy
-6.3149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0355
eV
DOS at Fermi level
4.7231
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_1658_spg2

Decomposition

Rb2Hg KHg

Computed at

2024-05-09 23:28:39.182161

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: agm009071787).

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 agm009071787
data_agm009071787
_cell_length_a     7.11822
_cell_length_b     7.11822
_cell_length_c     9.96461
_cell_angle_alpha  65.91583
_cell_angle_beta   65.91583
_cell_angle_gamma  44.11242
_cell_volume       315.54286
_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 0.12385 0.12385 0.58546 1.00000
  K2 K 0.87615 0.87615 0.41454 1.00000
  Rb1 Rb 0.34316 0.34316 0.82119 1.00000
  Rb2 Rb 0.65684 0.65684 0.17882 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.36384 0.36384 0.18337 1.00000
  Hg3 Hg 0.63616 0.63616 0.81663 1.00000
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