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NaSeO3F

Alexandria ALEX

Alex-ID: agm002228515 · Space group: C2/m (#12)

Basic Information

Formula
NaSeO3F
Alex-ID
agm002228515
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.25
ų
Cell a
5.0009
Å
Cell b
6.6236
Å
Cell c
6.6236
Å
α angle
73.72
°
β angle
76.36
°
γ angle
76.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSeO3F
Na
2.00 · 16.7%
O
6.00 · 50.0%
Se
2.00 · 16.7%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-1.6568
eV/atom
Corrected total energy
-62.0912
eV
Raw total energy
-57.8774
eV

Electronic Structure

Indirect band gap
3.0547
eV
Direct band gap
3.2092
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_126_spg12

Decomposition

Na2SeF6 NaO2F Na2Se2O7 SeOF2

Computed at

2018-07-20 19:49:10

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: agm002228515).

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 agm002228515
data_agm002228515
_cell_length_a     5.00093
_cell_length_b     6.62364
_cell_length_c     6.62364
_cell_angle_alpha  73.71689
_cell_angle_beta   76.36267
_cell_angle_gamma  76.36267
_cell_volume       201.25159
_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 0.00000 0.76261 0.23739 1.00000
  Na2 Na 1.00000 0.23739 0.76261 1.00000
  O1 O 0.26484 0.46054 0.81433 1.00000
  O2 O 0.73516 0.18567 0.53946 1.00000
  O3 O 0.22392 0.86710 0.86710 1.00000
  O4 O 0.77608 0.13290 0.13290 1.00000
  O5 O 0.26484 0.81433 0.46054 1.00000
  O6 O 0.73516 0.53946 0.18567 1.00000
  Se1 Se 0.68163 0.29535 0.29535 1.00000
  Se2 Se 0.31837 0.70465 0.70465 1.00000
  F1 F 0.30081 0.33951 0.33951 1.00000
  F2 F 0.69919 0.66049 0.66049 1.00000
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