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K3H7Se2

Alexandria ALEX

Alex-ID: agm101411908 · Space group: P1 (#1)

Basic Information

Formula
K3H7Se2
Alex-ID
agm101411908
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
229.43
ų
Cell a
5.5006
Å
Cell b
5.5123
Å
Cell c
8.7403
Å
α angle
88.64
°
β angle
91.91
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3H7Se2
K
3.00 · 25.0%
H
7.00 · 58.3%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4999
eV/atom
Corrected total energy
-38.9642
eV
Raw total energy
-38.9642
eV

Electronic Structure

Indirect band gap
2.3895
eV
Direct band gap
2.5026
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0822
μB

Additional Information

Prototype ID

A2B3C7_146_spg166

Decomposition

K3H7Se2

Computed at

2025-05-18 20:28:40

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: agm101411908).

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 agm101411908
data_agm101411908
_cell_length_a     5.50061
_cell_length_b     5.51232
_cell_length_c     8.74030
_cell_angle_alpha  88.64127
_cell_angle_beta   91.90664
_cell_angle_gamma  119.97607
_cell_volume       229.43055
_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 0.20999 0.99012 0.97606 1.00000
  K2 K 0.88804 0.32022 0.22390 1.00000
  K3 K 0.53509 0.66095 0.72549 1.00000
  H1 H 0.00478 0.60628 0.56360 1.00000
  H2 H 0.57632 0.64760 0.36900 1.00000
  H3 H 0.60236 0.14802 0.55377 1.00000
  H4 H 0.51985 0.07679 0.48039 1.00000
  H5 H 0.12975 0.17600 0.50442 1.00000
  H6 H 0.06131 0.20012 0.57272 1.00000
  H7 H 0.04712 0.69468 0.49000 1.00000
  Se1 Se 0.87153 0.32446 0.84163 1.00000
  Se2 Se 0.55385 0.65476 0.19902 1.00000
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