NaH3(SeO3)2

Alexandria ALEX

Alex-ID: agm007755281 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula

NaH3(SeO3)2

Alex-ID

agm007755281

Elements

Sites

Space group

Pc (#7)

Crystal system

monoclinic

Volume

414.14

Å³

Cell a

11.6857

Cell b

6.0021

Cell c

6.3745

α angle

67.86

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

0.0441

eV/atom

Formation energy

-1.3851

eV/atom

Corrected total energy

-128.7806

Raw total energy

-120.3531

Electronic Structure

Indirect band gap

4.4847

Direct band gap

4.5484

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D6_9_spg7

Decomposition

NaH3(SeO3)2

Computed at

2024-05-09 20:31:52.706788

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: agm007755281).

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 agm007755281
data_agm007755281
_cell_length_a     11.68570
_cell_length_b     6.00205
_cell_length_c     6.37452
_cell_angle_alpha  67.86211
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       414.13712
_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 0.75624 0.00893 0.49767 1.00000
  Na2 Na 0.24376 0.50893 0.49767 1.00000
  H1 H 0.85000 0.60090 0.89728 1.00000
  H2 H 0.15000 0.10090 0.89728 1.00000
  H3 H 0.65817 0.41197 0.11491 1.00000
  H4 H 0.34183 0.91197 0.11491 1.00000
  H5 H 0.74342 0.02162 0.97887 1.00000
  H6 H 0.25658 0.52162 0.97887 1.00000
  Se1 Se 0.64438 0.39906 0.75316 1.00000
  Se2 Se 0.35562 0.89906 0.75316 1.00000
  Se3 Se 0.85469 0.62443 0.25318 1.00000
  Se4 Se 0.14531 0.12443 0.25318 1.00000
  O1 O 0.75398 0.59398 0.70956 1.00000
  O2 O 0.24602 0.09398 0.70956 1.00000
  O3 O 0.74724 0.41973 0.29312 1.00000
  O4 O 0.25276 0.91973 0.29312 1.00000
  O5 O 0.70806 0.11548 0.80851 1.00000
  O6 O 0.29194 0.61548 0.80851 1.00000
  O7 O 0.78853 0.89716 0.18980 1.00000
  O8 O 0.21147 0.39716 0.18980 1.00000
  O9 O 0.59386 0.37198 0.02282 1.00000
  O10 O 0.40614 0.87198 0.02282 1.00000
  O11 O 0.91198 0.64323 0.98681 1.00000
  O12 O 0.08802 0.14323 0.98681 1.00000

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