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K2Hg(AuSe)4

Alexandria ALEX

Alex-ID: agm020070264 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
K2Hg(AuSe)4
Alex-ID
agm020070264
Elements
4
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
642.30
ų
Cell a
7.2767
Å
Cell b
10.2000
Å
Cell c
10.2349
Å
α angle
69.87
°
β angle
69.15
°
γ angle
69.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Hg(AuSe)4
K
4.00 · 18.2%
Hg
2.00 · 9.1%
Au
8.00 · 36.4%
Se
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-0.4614
eV/atom
Corrected total energy
-69.4244
eV
Raw total energy
-69.4244
eV

Electronic Structure

Indirect band gap
1.2658
eV
Direct band gap
1.2787
eV
DOS at Fermi level
-0.0033
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D4_19_spg72

Decomposition

K4Au6Se5 KAu3Se2 HgSe

Computed at

2025-03-01 06:36:56

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: agm020070264).

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 agm020070264
data_agm020070264
_cell_length_a     7.27668
_cell_length_b     10.19999
_cell_length_c     10.23490
_cell_angle_alpha  69.87272
_cell_angle_beta   69.15093
_cell_angle_gamma  69.08246
_cell_volume       642.30344
_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 0.81287 0.85467 0.14569 1.00000
  K2 K 0.31246 0.64609 0.35510 1.00000
  K3 K 0.68754 0.35391 0.64490 1.00000
  K4 K 0.18713 0.14533 0.85431 1.00000
  Hg1 Hg 0.25353 0.74914 0.75090 1.00000
  Hg2 Hg 0.74647 0.25086 0.24910 1.00000
  Au1 Au 0.35944 0.13835 0.13765 1.00000
  Au2 Au 0.64056 0.86165 0.86235 1.00000
  Au3 Au 0.00000 0.00000 0.50000 1.00000
  Au4 Au 0.86436 0.63769 0.63838 1.00000
  Au5 Au 0.13564 0.36231 0.36162 1.00000
  Au6 Au 0.50000 0.50000 0.00000 1.00000
  Au7 Au 0.00000 0.50000 0.00000 1.00000
  Au8 Au 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.65302 0.24122 0.01255 1.00000
  Se2 Se 0.15671 0.51273 0.74256 1.00000
  Se3 Se 0.91277 0.98606 0.75756 1.00000
  Se4 Se 0.34698 0.75878 0.98745 1.00000
  Se5 Se 0.84329 0.48727 0.25744 1.00000
  Se6 Se 0.59246 0.74107 0.51381 1.00000
  Se7 Se 0.40754 0.25893 0.48619 1.00000
  Se8 Se 0.08723 0.01394 0.24244 1.00000
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