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BaNa2OsO6

Alexandria ALEX

Alex-ID: agm004935271 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
BaNa2OsO6
Alex-ID
agm004935271
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
300.68
ų
Cell a
5.7838
Å
Cell b
6.1937
Å
Cell c
8.3942
Å
α angle
90.00
°
β angle
89.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNa2OsO6
Ba
2.00 · 10.0%
Na
4.00 · 20.0%
Os
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0516
eV/atom
Formation energy
-1.9953
eV/atom
Corrected total energy
-130.9863
eV
Raw total energy
-122.5589
eV

Electronic Structure

Indirect band gap
0.9729
eV
Direct band gap
1.1011
eV
DOS at Fermi level
-0.2391
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

ABC2D6_315_spg14

Decomposition

Na2OsO5 NaO4 Ba2NaOsO6 Na4OsO6

Computed at

2022-07-30 19:07:57.671144

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: agm004935271).

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 agm004935271
data_agm004935271
_cell_length_a     5.78378
_cell_length_b     6.19368
_cell_length_c     8.39424
_cell_angle_alpha  90.00000
_cell_angle_beta   89.19826
_cell_angle_gamma  90.00000
_cell_volume       300.67677
_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 0.50000 0.00000 0.00000 1.00000
  Ba2 Ba 0.00000 0.50000 0.50000 1.00000
  Na1 Na 0.99383 0.97114 0.27904 1.00000
  Na2 Na 0.49383 0.52886 0.77904 1.00000
  Na3 Na 0.00617 0.02886 0.72096 1.00000
  Na4 Na 0.50617 0.47114 0.22096 1.00000
  Os1 Os 0.50000 0.00000 0.50000 1.00000
  Os2 Os 0.00000 0.50000 0.00000 1.00000
  O1 O 0.28222 0.63935 0.02702 1.00000
  O2 O 0.78222 0.86065 0.52702 1.00000
  O3 O 0.71778 0.36065 0.97298 1.00000
  O4 O 0.21778 0.13935 0.47298 1.00000
  O5 O 0.37920 0.75468 0.39795 1.00000
  O6 O 0.87920 0.74532 0.89795 1.00000
  O7 O 0.62080 0.24532 0.60205 1.00000
  O8 O 0.12080 0.25468 0.10205 1.00000
  O9 O 0.89213 0.60986 0.19751 1.00000
  O10 O 0.39213 0.89014 0.69751 1.00000
  O11 O 0.10787 0.39014 0.80249 1.00000
  O12 O 0.60787 0.10986 0.30249 1.00000
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