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Ba2Na(SeO3)2

Alexandria ALEX

Alex-ID: agm004570567 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba2Na(SeO3)2
Alex-ID
agm004570567
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
185.20
ų
Cell a
5.7739
Å
Cell b
5.7742
Å
Cell c
7.2295
Å
α angle
113.55
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Na(SeO3)2
Ba
2.00 · 18.2%
Na
1.00 · 9.1%
Se
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2093
eV/atom
Formation energy
-2.0052
eV/atom
Corrected total energy
-63.9524
eV
Raw total energy
-59.7386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4710
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

BaSe Na2SeO3 BaO BaSeO3

Computed at

2022-06-24 17:55:34.499144

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: agm004570567).

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 agm004570567
data_agm004570567
_cell_length_a     5.77392
_cell_length_b     5.77423
_cell_length_c     7.22947
_cell_angle_alpha  113.55044
_cell_angle_beta   89.99994
_cell_angle_gamma  119.99841
_cell_volume       185.19808
_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
  Ba1 Ba 0.70985 0.41969 0.12949 1.00000
  Ba2 Ba 0.29015 0.58031 0.87051 1.00000
  Na1 Na 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.88569 0.77138 0.65656 1.00000
  Se2 Se 0.11431 0.22862 0.34344 1.00000
  O1 O 0.76739 0.53479 0.77641 1.00000
  O2 O 0.23290 0.99099 0.22323 1.00000
  O3 O 0.24191 0.00901 0.77677 1.00000
  O4 O 0.76710 0.00901 0.77677 1.00000
  O5 O 0.75809 0.99099 0.22323 1.00000
  O6 O 0.23261 0.46521 0.22359 1.00000
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