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K3Rb4Hg

Alexandria ALEX

Alex-ID: agm005990923 · Space group: I4/mcm (#140)

Basic Information

Formula
K3Rb4Hg
Alex-ID
agm005990923
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
1,175.97
ų
Cell a
8.2347
Å
Cell b
12.6396
Å
Cell c
12.6396
Å
α angle
83.91
°
β angle
70.99
°
γ angle
70.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Rb4Hg
K
6.00 · 37.5%
Hg
2.00 · 12.5%
Rb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0675
eV/atom
Formation energy
0.0063
eV/atom
Corrected total energy
-14.9745
eV
Raw total energy
-14.9745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7055
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_157_spg140

Decomposition

K3Hg Rb

Computed at

2023-09-27 09:52:52.843726

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: agm005990923).

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 agm005990923
data_agm005990923
_cell_length_a     8.23472
_cell_length_b     12.63956
_cell_length_c     12.63956
_cell_angle_alpha  83.90866
_cell_angle_beta   70.98888
_cell_angle_gamma  70.98887
_cell_volume       1175.96671
_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 0.75000 0.00000 0.00000 1.00000
  K2 K 0.25000 0.00000 0.00000 1.00000
  K3 K 0.37723 0.74555 0.50000 1.00000
  K4 K 0.62277 0.25445 0.50000 1.00000
  K5 K 0.12277 0.50000 0.25445 1.00000
  K6 K 0.87723 0.50000 0.74555 1.00000
  Hg1 Hg 0.75000 0.50000 0.50000 1.00000
  Hg2 Hg 0.25000 0.50000 0.50000 1.00000
  Rb1 Rb 0.40629 0.31639 0.87103 1.00000
  Rb2 Rb 0.59371 0.68361 0.12897 1.00000
  Rb3 Rb 0.72268 0.87103 0.68361 1.00000
  Rb4 Rb 0.09371 0.12897 0.68361 1.00000
  Rb5 Rb 0.27732 0.12897 0.31639 1.00000
  Rb6 Rb 0.90629 0.87103 0.31639 1.00000
  Rb7 Rb 0.77732 0.31639 0.12897 1.00000
  Rb8 Rb 0.22268 0.68361 0.87103 1.00000
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