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K3(HSe)4

Alexandria ALEX

Alex-ID: agm003378232 · Space group: P1 (#1)

Basic Information

Formula
K3(HSe)4
Alex-ID
agm003378232
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
283.66
ų
Cell a
4.9914
Å
Cell b
4.7506
Å
Cell c
12.4845
Å
α angle
74.81
°
β angle
83.38
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(HSe)4
K
3.00 · 27.3%
H
4.00 · 36.4%
Se
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0714
eV/atom
Formation energy
-0.5466
eV/atom
Corrected total energy
-36.2402
eV
Raw total energy
-36.2402
eV

Electronic Structure

Indirect band gap
0.3860
eV
Direct band gap
0.5502
eV
DOS at Fermi level
0.5873
Total magnetisation
1.0027
μB

Additional Information

Prototype ID

A3B4C4_87_spg1

Decomposition

H2Se KHSe Se

Computed at

2022-02-09 04:14:13.987848

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: agm003378232).

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 agm003378232
data_agm003378232
_cell_length_a     4.99139
_cell_length_b     4.75056
_cell_length_c     12.48452
_cell_angle_alpha  74.80926
_cell_angle_beta   83.38370
_cell_angle_gamma  89.92049
_cell_volume       283.65713
_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 0.17113 0.54816 0.64913 1.00000
  K2 K 0.72175 0.42438 0.36796 1.00000
  K3 K 0.04231 0.12646 0.06529 1.00000
  H1 H 0.62352 0.64087 0.80916 1.00000
  H2 H 0.32441 0.81030 0.25041 1.00000
  H3 H 0.65041 0.15749 0.73174 1.00000
  H4 H 0.43346 0.35254 0.17989 1.00000
  Se1 Se 0.59135 0.33909 0.88801 1.00000
  Se2 Se 0.54207 0.61421 0.08607 1.00000
  Se3 Se 0.22065 0.93544 0.34555 1.00000
  Se4 Se 0.67906 0.05120 0.62679 1.00000
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