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K2ZnH4(SeO5)2

Alexandria ALEX

Alex-ID: agm006308263 · Space group: P-1 (#2)

Basic Information

Formula
K2ZnH4(SeO5)2
Alex-ID
agm006308263
Elements
5
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
259.74
ų
Cell a
5.9186
Å
Cell b
5.8011
Å
Cell c
8.0491
Å
α angle
88.52
°
β angle
95.15
°
γ angle
109.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2ZnH4(SeO5)2
K
2.00 · 10.5%
Zn
1.00 · 5.3%
H
4.00 · 21.1%
Se
2.00 · 10.5%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.2081
eV/atom
Formation energy
-1.3475
eV/atom
Corrected total energy
-98.6078
eV
Raw total energy
-91.5849
eV

Electronic Structure

Indirect band gap
2.5881
eV
Direct band gap
2.6562
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4E10_73_spg2

Decomposition

K2Zn(SeO4)2 H2O

Computed at

2024-02-21 08:52:16

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: agm006308263).

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 agm006308263
data_agm006308263
_cell_length_a     5.91857
_cell_length_b     5.80105
_cell_length_c     8.04906
_cell_angle_alpha  88.52057
_cell_angle_beta   95.15253
_cell_angle_gamma  109.31796
_cell_volume       259.74005
_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 0.37874 0.65051 0.15990 1.00000
  K2 K 0.62126 0.34949 0.84010 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.75860 0.84049 0.57582 1.00000
  H2 H 0.24140 0.15951 0.42418 1.00000
  H3 H 0.22004 0.24033 0.60430 1.00000
  H4 H 0.77996 0.75967 0.39570 1.00000
  Se1 Se 0.80778 0.26932 0.30853 1.00000
  Se2 Se 0.19222 0.73068 0.69147 1.00000
  O1 O 0.96295 0.80947 0.76474 1.00000
  O2 O 0.03705 0.19053 0.23526 1.00000
  O3 O 0.42324 0.83124 0.83564 1.00000
  O4 O 0.57676 0.16876 0.16436 1.00000
  O5 O 0.32094 0.17567 0.53884 1.00000
  O6 O 0.67906 0.82433 0.46116 1.00000
  O7 O 0.11872 0.32906 0.91609 1.00000
  O8 O 0.88128 0.67094 0.08391 1.00000
  O9 O 0.08295 0.37771 0.73696 1.00000
  O10 O 0.91705 0.62229 0.26304 1.00000
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