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ZnH12SeO9

Alexandria ALEX

Alex-ID: agm006789697 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
ZnH12SeO9
Alex-ID
agm006789697
Elements
4
Sites
23
Space group
R3 (#146)
Crystal system
trigonal
Volume
210.94
ų
Cell a
6.0015
Å
Cell b
6.0015
Å
Cell c
6.0015
Å
α angle
96.97
°
β angle
96.97
°
γ angle
96.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnH12SeO9
Zn
1.00 · 4.3%
H
12.00 · 52.2%
Se
1.00 · 4.3%
O
9.00 · 39.1%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-1.3902
eV/atom
Corrected total energy
-120.2435
eV
Raw total energy
-113.9229
eV

Electronic Structure

Indirect band gap
4.9704
eV
Direct band gap
5.1051
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC9D12_0_spg146

Decomposition

H2O ZnSeO3

Computed at

2024-01-27 10:05:21.681358

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: agm006789697).

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 agm006789697
data_agm006789697
_cell_length_a     6.00153
_cell_length_b     6.00153
_cell_length_c     6.00153
_cell_angle_alpha  96.97114
_cell_angle_beta   96.97114
_cell_angle_gamma  96.97114
_cell_volume       210.93981
_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
  Zn1 Zn 0.99010 0.99010 0.99010 1.00000
  H1 H 0.17160 0.80267 0.37013 1.00000
  H2 H 0.80267 0.37013 0.17160 1.00000
  H3 H 0.37013 0.17160 0.80267 1.00000
  H4 H 0.26507 0.06599 0.40791 1.00000
  H5 H 0.06599 0.40791 0.26507 1.00000
  H6 H 0.40791 0.26507 0.06599 1.00000
  H7 H 0.72633 0.12349 0.62307 1.00000
  H8 H 0.12349 0.62307 0.72633 1.00000
  H9 H 0.62307 0.72633 0.12349 1.00000
  H10 H 0.94404 0.01974 0.53343 1.00000
  H11 H 0.01974 0.53343 0.94404 1.00000
  H12 H 0.53343 0.94404 0.01974 1.00000
  Se1 Se 0.51155 0.51155 0.51155 1.00000
  O1 O 0.12820 0.95299 0.33619 1.00000
  O2 O 0.95299 0.33619 0.12820 1.00000
  O3 O 0.33619 0.12820 0.95299 1.00000
  O4 O 0.86723 0.05740 0.66807 1.00000
  O5 O 0.05740 0.66807 0.86723 1.00000
  O6 O 0.66807 0.86723 0.05740 1.00000
  O7 O 0.47745 0.23251 0.56526 1.00000
  O8 O 0.23251 0.56526 0.47745 1.00000
  O9 O 0.56526 0.47745 0.23251 1.00000
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