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K2Rb4AgHg2

Alexandria ALEX

Alex-ID: agm004569403 · Space group: C2/m (#12)

Basic Information

Formula
K2Rb4AgHg2
Alex-ID
agm004569403
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
491.21
ų
Cell a
6.1866
Å
Cell b
8.8462
Å
Cell c
10.4445
Å
α angle
110.83
°
β angle
107.12
°
γ angle
69.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Rb4AgHg2
K
2.00 · 22.2%
Rb
4.00 · 44.4%
Ag
1.00 · 11.1%
Hg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-0.0728
eV/atom
Corrected total energy
-10.3031
eV
Raw total energy
-10.3031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2364
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_309_spg2

Decomposition

K5Hg3 Rb3Hg K2Ag3 K3Hg

Computed at

2022-06-19 15:12:32.502431

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: agm004569403).

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 agm004569403
data_agm004569403
_cell_length_a     6.18662
_cell_length_b     8.84617
_cell_length_c     10.44455
_cell_angle_alpha  110.83413
_cell_angle_beta   107.11888
_cell_angle_gamma  69.61693
_cell_volume       491.20908
_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 0.36235 0.54054 0.26255 1.00000
  K2 K 0.63765 0.45946 0.73745 1.00000
  Rb1 Rb 0.64461 0.83448 0.12494 1.00000
  Rb2 Rb 0.89990 0.81156 0.61170 1.00000
  Rb3 Rb 0.35539 0.16552 0.87506 1.00000
  Rb4 Rb 0.10010 0.18844 0.38830 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.86212 0.36499 0.08405 1.00000
  Hg2 Hg 0.13788 0.63501 0.91595 1.00000
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