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ZnSeO4

Alexandria ALEX

Alex-ID: agm005757458 · Space group: I-4 (#82)

Basic Information

Formula
ZnSeO4
Alex-ID
agm005757458
Elements
3
Sites
6
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
106.90
ų
Cell a
7.6231
Å
Cell b
5.3433
Å
Cell c
5.3433
Å
α angle
120.59
°
β angle
135.51
°
γ angle
44.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnSeO4
Zn
1.00 · 16.7%
Se
1.00 · 16.7%
O
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3728
eV/atom
Corrected total energy
-32.8386
eV
Raw total energy
-30.0294
eV

Electronic Structure

Indirect band gap
2.9667
eV
Direct band gap
3.4615
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_18_spg82

Decomposition

ZnSeO4

Computed at

2023-07-31 00:02:12.394127

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: agm005757458).

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 agm005757458
data_agm005757458
_cell_length_a     7.62313
_cell_length_b     5.34329
_cell_length_c     5.34329
_cell_angle_alpha  120.58722
_cell_angle_beta   135.50707
_cell_angle_gamma  44.49295
_cell_volume       106.89676
_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 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.75000 0.50000 0.50000 1.00000
  O1 O 0.65582 0.86855 0.43787 1.00000
  O2 O 0.08651 0.13145 0.56213 1.00000
  O3 O 0.47562 0.43787 0.13145 1.00000
  O4 O 0.78204 0.56213 0.86855 1.00000
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