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KRb7Hg3

Alexandria ALEX

Alex-ID: agm005961548 · Space group: Cm (#8)

Basic Information

Formula
KRb7Hg3
Alex-ID
agm005961548
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
708.05
ų
Cell a
9.4381
Å
Cell b
9.7011
Å
Cell c
10.0476
Å
α angle
79.78
°
β angle
61.99
°
γ angle
60.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb7Hg3
K
1.00 · 9.1%
Rb
7.00 · 63.6%
Hg
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0340
eV/atom
Formation energy
-0.0905
eV/atom
Corrected total energy
-9.9539
eV
Raw total energy
-9.9539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0364
eV
DOS at Fermi level
7.9160
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_23_spg8

Decomposition

Rb2Hg K5Hg3 Rb3Hg

Computed at

2023-08-13 20:59:16.066532

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: agm005961548).

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 agm005961548
data_agm005961548
_cell_length_a     9.43810
_cell_length_b     9.70113
_cell_length_c     10.04757
_cell_angle_alpha  79.78131
_cell_angle_beta   61.98710
_cell_angle_gamma  60.89290
_cell_volume       708.05290
_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 0.69848 0.63730 0.96575 1.00000
  Rb1 Rb 0.33341 0.91076 0.42243 1.00000
  Rb2 Rb 0.30576 0.57862 0.80987 1.00000
  Rb3 Rb 0.91011 0.89279 0.28699 1.00000
  Rb4 Rb 0.28767 0.09967 0.83243 1.00000
  Rb5 Rb 0.78024 0.09967 0.83242 1.00000
  Rb6 Rb 0.39446 0.38766 0.32524 1.00000
  Rb7 Rb 0.89264 0.38766 0.32524 1.00000
  Hg1 Hg 0.99470 0.36960 0.64100 1.00000
  Hg2 Hg 0.67064 0.70941 0.61371 1.00000
  Hg3 Hg 0.00624 0.70941 0.61371 1.00000
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