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NaSeO4

Alexandria ALEX

Alex-ID: agm002173522 · Space group: P-1 (#2)

Basic Information

Formula
NaSeO4
Alex-ID
agm002173522
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
182.19
ų
Cell a
5.1375
Å
Cell b
5.9516
Å
Cell c
6.3744
Å
α angle
101.74
°
β angle
103.23
°
γ angle
98.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSeO4
Na
2.00 · 16.7%
O
8.00 · 66.7%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-1.3572
eV/atom
Corrected total energy
-65.5710
eV
Raw total energy
-59.9527
eV

Electronic Structure

Indirect band gap
2.8259
eV
Direct band gap
2.8259
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_550_spg2

Decomposition

Na2Se2O7 NaO8 SeO2

Computed at

2018-06-15 17:34:40

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: agm002173522).

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 agm002173522
data_agm002173522
_cell_length_a     5.13749
_cell_length_b     5.95161
_cell_length_c     6.37444
_cell_angle_alpha  101.74492
_cell_angle_beta   103.23495
_cell_angle_gamma  98.00486
_cell_volume       182.19130
_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 0.02835 0.31132 0.20427 1.00000
  Na2 Na 0.97165 0.68868 0.79573 1.00000
  O1 O 0.78308 0.90517 0.09518 1.00000
  O2 O 0.21692 0.09483 0.90482 1.00000
  O3 O 0.57416 0.03953 0.42250 1.00000
  O4 O 0.21199 0.37233 0.59871 1.00000
  O5 O 0.42584 0.96047 0.57750 1.00000
  O6 O 0.30317 0.62545 0.10780 1.00000
  O7 O 0.78801 0.62767 0.40129 1.00000
  O8 O 0.69683 0.37455 0.89220 1.00000
  Se1 Se 0.61546 0.76990 0.23953 1.00000
  Se2 Se 0.38454 0.23010 0.76047 1.00000
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