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K5(HSe2)2

Alexandria ALEX

Alex-ID: agm005675057 · Space group: C2/m (#12)

Basic Information

Formula
K5(HSe2)2
Alex-ID
agm005675057
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
389.73
ų
Cell a
5.6607
Å
Cell b
8.2256
Å
Cell c
8.8371
Å
α angle
88.94
°
β angle
108.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5(HSe2)2
K
5.00 · 45.5%
H
2.00 · 18.2%
Se
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1009
eV/atom
Formation energy
-0.7752
eV/atom
Corrected total energy
-34.4800
eV
Raw total energy
-34.4800
eV

Electronic Structure

Indirect band gap
0.2010
eV
Direct band gap
0.6609
eV
DOS at Fermi level
0.9698
Total magnetisation
0.9860
μB

Additional Information

Prototype ID

A2B4C5_823_spg12

Decomposition

K2Se KHSe KSe

Computed at

2023-06-21 14:57:28.621516

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: agm005675057).

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 agm005675057
data_agm005675057
_cell_length_a     5.66066
_cell_length_b     8.22564
_cell_length_c     8.83712
_cell_angle_alpha  88.93645
_cell_angle_beta   108.67968
_cell_angle_gamma  89.99998
_cell_volume       389.72934
_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 0.87038 0.49114 0.74077 1.00000
  K2 K 0.12962 0.50886 0.25923 1.00000
  K3 K 0.83514 0.04341 0.67028 1.00000
  K4 K 0.50000 0.00000 0.00000 1.00000
  K5 K 0.16486 0.95659 0.32972 1.00000
  H1 H 0.38311 0.28338 0.76621 1.00000
  H2 H 0.61689 0.71662 0.23379 1.00000
  Se1 Se 0.29512 0.26060 0.59025 1.00000
  Se2 Se 0.98722 0.80082 0.97443 1.00000
  Se3 Se 0.70488 0.73940 0.40975 1.00000
  Se4 Se 0.01278 0.19918 0.02557 1.00000
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