Navigation

HEAS Data Platform · Materials Science Database

Na2SeO2

Alexandria ALEX

Alex-ID: agm005235002 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Na2SeO2
Alex-ID
agm005235002
Elements
3
Sites
20
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
476.35
ų
Cell a
8.9830
Å
Cell b
8.9624
Å
Cell c
8.4265
Å
α angle
62.12
°
β angle
61.87
°
γ angle
56.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2SeO2
Na
8.00 · 40.0%
Se
4.00 · 20.0%
O
8.00 · 40.0%

Energy & Stability

Energy above hull
0.6516
eV/atom
Formation energy
-1.0033
eV/atom
Corrected total energy
-84.2460
eV
Raw total energy
-78.6277
eV

Electronic Structure

Indirect band gap
1.9153
eV
Direct band gap
2.0348
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3960_spg70

Decomposition

Na2Se Na2SeO3

Computed at

2023-05-08 08:32:49.244854

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: agm005235002).

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 agm005235002
data_agm005235002
_cell_length_a     8.98299
_cell_length_b     8.96237
_cell_length_c     8.42651
_cell_angle_alpha  62.11779
_cell_angle_beta   61.87027
_cell_angle_gamma  56.01194
_cell_volume       476.34885
_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
  Na1 Na 0.34411 0.34389 0.38766 1.00000
  Na2 Na 0.38766 0.92434 0.34411 1.00000
  Na3 Na 0.92434 0.38766 0.34389 1.00000
  Na4 Na 0.90589 0.90611 0.86234 1.00000
  Na5 Na 0.34389 0.34411 0.92434 1.00000
  Na6 Na 0.86234 0.32566 0.90589 1.00000
  Na7 Na 0.32566 0.86234 0.90611 1.00000
  Na8 Na 0.90611 0.90589 0.32566 1.00000
  Se1 Se 0.62500 0.12500 0.12500 1.00000
  Se2 Se 0.12500 0.12500 0.62500 1.00000
  Se3 Se 0.12500 0.12500 0.12500 1.00000
  Se4 Se 0.12500 0.62500 0.12500 1.00000
  O1 O 0.70433 0.83072 0.17203 1.00000
  O2 O 0.17203 0.29292 0.70433 1.00000
  O3 O 0.29292 0.17203 0.83072 1.00000
  O4 O 0.54567 0.41928 0.07797 1.00000
  O5 O 0.83072 0.70433 0.29292 1.00000
  O6 O 0.07797 0.95708 0.54567 1.00000
  O7 O 0.95708 0.07797 0.41928 1.00000
  O8 O 0.41928 0.54567 0.95708 1.00000
Get direct link