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K7Rb(HgAu)2

Alexandria ALEX

Alex-ID: agm004589007 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
K7Rb(HgAu)2
Alex-ID
agm004589007
Elements
4
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
644.42
ų
Cell a
6.7182
Å
Cell b
6.7321
Å
Cell c
15.0210
Å
α angle
102.95
°
β angle
102.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K7Rb(HgAu)2
K
7.00 · 58.3%
Rb
1.00 · 8.3%
Hg
2.00 · 16.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0780
eV/atom
Formation energy
-0.1191
eV/atom
Corrected total energy
-17.3886
eV
Raw total energy
-17.3886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
9.5834
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_10_spg44

Decomposition

Rb3Hg K2HgAu K3Hg K5Au3

Computed at

2022-06-26 12:17:15.451155

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: agm004589007).

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 agm004589007
data_agm004589007
_cell_length_a     6.71824
_cell_length_b     6.73209
_cell_length_c     15.02100
_cell_angle_alpha  102.94934
_cell_angle_beta   102.92222
_cell_angle_gamma  90.00000
_cell_volume       644.42321
_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 0.37723 0.87657 0.75446 1.00000
  K2 K 0.73112 0.72491 0.46223 1.00000
  K3 K 0.12519 0.62905 0.25038 1.00000
  K4 K 0.62277 0.12210 0.24554 1.00000
  K5 K 0.26888 0.26267 0.53777 1.00000
  K6 K 0.87481 0.37867 0.74962 1.00000
  K7 K 0.50000 0.50952 0.00000 1.00000
  Rb1 Rb 1.00000 0.01172 1.00000 1.00000
  Hg1 Hg 0.25182 0.74510 0.50365 1.00000
  Hg2 Hg 0.74818 0.24145 0.49635 1.00000
  Au1 Au 0.38590 0.38487 0.77181 1.00000
  Au2 Au 0.61410 0.61306 0.22819 1.00000
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