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K4H2Se

Alexandria ALEX

Alex-ID: agm006041987 · Space group: I4_1/amd (#141)

Basic Information

Formula
K4H2Se
Alex-ID
agm006041987
Elements
3
Sites
14
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
421.86
ų
Cell a
8.1865
Å
Cell b
8.1865
Å
Cell c
8.1870
Å
α angle
108.32
°
β angle
108.32
°
γ angle
111.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4H2Se
K
8.00 · 57.1%
H
4.00 · 28.6%
Se
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-0.5794
eV/atom
Corrected total energy
-36.8688
eV
Raw total energy
-36.8688
eV

Electronic Structure

Indirect band gap
3.2355
eV
Direct band gap
3.2424
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

AB2C4_1279_spg141

Decomposition

KH K2Se

Computed at

2023-07-11 10:27:08.063299

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: agm006041987).

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 agm006041987
data_agm006041987
_cell_length_a     8.18654
_cell_length_b     8.18655
_cell_length_c     8.18701
_cell_angle_alpha  108.31718
_cell_angle_beta   108.31708
_cell_angle_gamma  111.80297
_cell_volume       421.86399
_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 0.92379 0.60233 0.67860 1.00000
  K2 K 0.32642 0.14766 0.82160 1.00000
  K3 K 0.92373 0.24519 0.32139 1.00000
  K4 K 0.39767 0.07648 0.32167 1.00000
  K5 K 0.75481 0.07600 0.67833 1.00000
  K6 K 0.32606 0.50481 0.17839 1.00000
  K7 K 0.85234 0.67373 0.17854 1.00000
  K8 K 0.49519 0.67379 0.82146 1.00000
  H1 H 0.62504 0.87503 0.25008 1.00000
  H2 H 0.62495 0.37499 0.74995 1.00000
  H3 H 0.12500 0.37506 0.75004 1.00000
  H4 H 0.62500 0.37495 0.24993 1.00000
  Se1 Se 0.25000 0.74999 0.50000 1.00000
  Se2 Se 1.00000 0.99999 1.00000 1.00000
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