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K2HgPSe4

Alexandria ALEX

Alex-ID: agm004766065 · Space group: C2/c (#15)

Basic Information

Formula
K2HgPSe4
Alex-ID
agm004766065
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
529.29
ų
Cell a
7.9675
Å
Cell b
7.9675
Å
Cell c
8.5596
Å
α angle
97.46
°
β angle
97.46
°
γ angle
96.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2HgPSe4
K
4.00 · 25.0%
Hg
2.00 · 12.5%
P
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3335
eV/atom
Formation energy
-0.3300
eV/atom
Corrected total energy
-49.1549
eV
Raw total energy
-49.1549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
4.9814
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2D4_413_spg15

Decomposition

HgSe K2PSe3

Computed at

2022-07-19 08:53:22.456321

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: agm004766065).

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 agm004766065
data_agm004766065
_cell_length_a     7.96749
_cell_length_b     7.96749
_cell_length_c     8.55956
_cell_angle_alpha  97.46034
_cell_angle_beta   97.46048
_cell_angle_gamma  96.67540
_cell_volume       529.28960
_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 0.50000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  K3 K 0.00000 0.00000 0.50000 1.00000
  K4 K 0.50000 0.50000 1.00000 1.00000
  Hg1 Hg 0.00000 0.50000 0.00001 1.00000
  Hg2 Hg 1.00000 0.50000 0.49999 1.00000
  P1 P 0.50000 0.50000 0.50000 1.00000
  P2 P 0.99999 0.00000 1.00000 1.00000
  Se1 Se 0.13847 0.74914 0.88135 1.00000
  Se2 Se 0.75086 0.36153 0.61865 1.00000
  Se3 Se 0.24914 0.63846 0.38135 1.00000
  Se4 Se 0.86154 0.25086 0.11866 1.00000
  Se5 Se 0.81680 0.82725 0.13228 1.00000
  Se6 Se 0.67275 0.68320 0.36772 1.00000
  Se7 Se 0.32725 0.31680 0.63228 1.00000
  Se8 Se 0.18320 0.17275 0.86772 1.00000
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