Navigation

HEAS Data Platform · Materials Science Database

K2H2WSe4

Alexandria ALEX

Alex-ID: agm004566005 · Space group: C2/m (#12)

Basic Information

Formula
K2H2WSe4
Alex-ID
agm004566005
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.33
ų
Cell a
6.5266
Å
Cell b
6.8076
Å
Cell c
6.8076
Å
α angle
50.14
°
β angle
101.66
°
γ angle
101.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2H2WSe4
K
2.00 · 22.2%
H
2.00 · 22.2%
W
1.00 · 11.1%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.3026
eV/atom
Formation energy
-0.3774
eV/atom
Corrected total energy
-38.9964
eV
Raw total energy
-38.9964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
2.9356
Total magnetisation
0.3045
μB

Additional Information

Prototype ID

AB2C2D4_203_spg12

Decomposition

KHSe WSe2

Computed at

2022-06-19 14:05:01.158714

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: agm004566005).

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 agm004566005
data_agm004566005
_cell_length_a     6.52664
_cell_length_b     6.80757
_cell_length_c     6.80757
_cell_angle_alpha  50.14097
_cell_angle_beta   101.65796
_cell_angle_gamma  101.65796
_cell_volume       226.32744
_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 0.29876 0.66815 0.66815 1.00000
  K2 K 0.70124 0.33185 0.33185 1.00000
  H1 H 0.39359 0.12682 0.12682 1.00000
  H2 H 0.60641 0.87318 0.87318 1.00000
  W1 W 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.22187 0.64193 0.17250 1.00000
  Se2 Se 0.77813 0.82750 0.35807 1.00000
  Se3 Se 0.77813 0.35807 0.82750 1.00000
  Se4 Se 0.22187 0.17250 0.64193 1.00000
Get direct link