NaH3(SeO3)2

Alexandria ALEX

Alex-ID: agm007755115 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula

NaH3(SeO3)2

Alex-ID

agm007755115

Elements

Sites

Space group

Pc (#7)

Crystal system

monoclinic

Volume

319.09

Å³

Cell a

8.3466

Cell b

6.0158

Cell c

7.5239

α angle

57.63

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaH3(SeO3)2

2.00 · 8.3%

6.00 · 25.0%

4.00 · 16.7%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.4292

eV/atom

Corrected total energy

-129.8390

Raw total energy

-121.4115

Electronic Structure

Indirect band gap

4.2814

Direct band gap

4.3255

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D6_80_spg7

Decomposition

NaH3(SeO3)2

Computed at

2024-04-07 05:48:14

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: agm007755115).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm007755115
data_agm007755115
_cell_length_a     8.34661
_cell_length_b     6.01576
_cell_length_c     7.52392
_cell_angle_alpha  57.63369
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       319.09338
_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 0.74473 0.52240 0.99960 1.00000
  Na2 Na 0.25527 0.52240 0.49960 1.00000
  H1 H 0.65185 0.43839 0.65829 1.00000
  H2 H 0.34815 0.43839 0.15829 1.00000
  H3 H 0.88156 0.52819 0.39622 1.00000
  H4 H 0.11844 0.52819 0.89622 1.00000
  H5 H 0.73367 0.01867 0.44897 1.00000
  H6 H 0.26633 0.01867 0.94897 1.00000
  Se1 Se 0.88097 0.15064 0.75358 1.00000
  Se2 Se 0.11903 0.15064 0.25358 1.00000
  Se3 Se 0.61567 0.85046 0.24696 1.00000
  Se4 Se 0.38433 0.85046 0.74696 1.00000
  O1 O 0.72502 0.32496 0.79157 1.00000
  O2 O 0.27498 0.32496 0.29157 1.00000
  O3 O 0.77759 0.70174 0.21466 1.00000
  O4 O 0.22241 0.70174 0.71466 1.00000
  O5 O 0.78241 0.96339 0.68622 1.00000
  O6 O 0.21759 0.96339 0.18622 1.00000
  O7 O 0.71575 0.08344 0.29588 1.00000
  O8 O 0.28425 0.08344 0.79588 1.00000
  O9 O 0.96656 0.41063 0.51432 1.00000
  O10 O 0.03344 0.41063 0.01432 1.00000
  O11 O 0.54050 0.62132 0.48791 1.00000
  O12 O 0.45950 0.62132 0.98791 1.00000

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