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NaSbO2

Alexandria ALEX

Alex-ID: agm005681907 · Space group: P2/c (#13)

Basic Information

Formula
NaSbO2
Alex-ID
agm005681907
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
261.20
ų
Cell a
5.3759
Å
Cell b
5.4726
Å
Cell c
8.8991
Å
α angle
93.93
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSbO2
Na
4.00 · 25.0%
Sb
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-1.8523
eV/atom
Corrected total energy
-91.0684
eV
Raw total energy
-85.4501
eV

Electronic Structure

Indirect band gap
2.0369
eV
Direct band gap
2.1356
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8237_spg13

Decomposition

NaSbO2

Computed at

2023-07-13 05:50:21.090973

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: agm005681907).

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 agm005681907
data_agm005681907
_cell_length_a     5.37592
_cell_length_b     5.47259
_cell_length_c     8.89907
_cell_angle_alpha  93.93073
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       261.19667
_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 0.23356 0.98721 0.37727 1.00000
  Na2 Na 0.76644 0.01279 0.62273 1.00000
  Na3 Na 0.23356 0.51279 0.12273 1.00000
  Na4 Na 0.76644 0.48721 0.87727 1.00000
  Sb1 Sb 0.23226 0.52434 0.61871 1.00000
  Sb2 Sb 0.76774 0.47566 0.38129 1.00000
  Sb3 Sb 0.23226 0.97566 0.88129 1.00000
  Sb4 Sb 0.76774 0.02434 0.11871 1.00000
  O1 O 0.86446 0.03334 0.87631 1.00000
  O2 O 0.13554 0.96666 0.12369 1.00000
  O3 O 0.86446 0.46666 0.62369 1.00000
  O4 O 0.13554 0.53334 0.37631 1.00000
  O5 O 0.76944 0.39176 0.13173 1.00000
  O6 O 0.23056 0.60824 0.86827 1.00000
  O7 O 0.76944 0.10824 0.36827 1.00000
  O8 O 0.23056 0.89176 0.63173 1.00000
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