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K2SiHgSe4

Alexandria ALEX

Alex-ID: agm078567129 · Space group: Fddd (#70)

Basic Information

Formula
K2SiHgSe4
Alex-ID
agm078567129
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
515.34
ų
Cell a
13.1075
Å
Cell b
11.6039
Å
Cell c
7.7084
Å
α angle
82.85
°
β angle
61.45
°
γ angle
35.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2SiHgSe4
K
4.00 · 25.0%
Si
2.00 · 12.5%
Hg
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-0.7635
eV/atom
Corrected total energy
-56.1176
eV
Raw total energy
-56.1176
eV

Electronic Structure

Indirect band gap
1.5907
eV
Direct band gap
1.7061
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_114_spg70

Decomposition

K2SiSe3 HgSe

Computed at

2025-03-09 07:19:51

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: agm078567129).

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 agm078567129
data_agm078567129
_cell_length_a     13.10753
_cell_length_b     11.60389
_cell_length_c     7.70843
_cell_angle_alpha  82.85125
_cell_angle_beta   61.45022
_cell_angle_gamma  35.69853
_cell_volume       515.33915
_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 0.18557 0.18557 0.81443 1.00000
  K2 K 0.81443 0.81443 0.18557 1.00000
  K3 K 0.06443 0.06443 0.43557 1.00000
  K4 K 0.43557 0.43557 0.06443 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.25000 0.25000 0.25000 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.75000 0.75000 0.75000 1.00000
  Se1 Se 0.35845 0.75875 0.83569 1.00000
  Se2 Se 0.75875 0.35845 0.04712 1.00000
  Se3 Se 0.04712 0.83569 0.75875 1.00000
  Se4 Se 0.83569 0.04712 0.35845 1.00000
  Se5 Se 0.89155 0.49125 0.41431 1.00000
  Se6 Se 0.49125 0.89155 0.20288 1.00000
  Se7 Se 0.20288 0.41431 0.49125 1.00000
  Se8 Se 0.41431 0.20288 0.89155 1.00000
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