Navigation

HEAS Data Platform · Materials Science Database

NaOsO3

Alexandria ALEX

Alex-ID: agm003128596 · Space group: Imm2 (#44)

Basic Information

Formula
NaOsO3
Alex-ID
agm003128596
Elements
3
Sites
10
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
172.97
ų
Cell a
6.2469
Å
Cell b
6.5912
Å
Cell c
5.3780
Å
α angle
114.00
°
β angle
89.86
°
γ angle
61.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaOsO3
Na
2.00 · 20.0%
Os
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-1.6618
eV/atom
Corrected total energy
-71.4646
eV
Raw total energy
-67.2509
eV

Electronic Structure

Indirect band gap
1.4740
eV
Direct band gap
1.4787
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1460_spg44

Decomposition

NaOsO3

Computed at

2023-03-26 12:42:15.200764

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: agm003128596).

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 agm003128596
data_agm003128596
_cell_length_a     6.24688
_cell_length_b     6.59120
_cell_length_c     5.37805
_cell_angle_alpha  113.99603
_cell_angle_beta   89.85752
_cell_angle_gamma  61.78778
_cell_volume       172.97315
_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 0.07939 0.85234 0.08554 1.00000
  Na2 Na 0.73177 0.54805 0.43321 1.00000
  Os1 Os 0.59113 0.20030 0.77334 1.00000
  Os2 Os 0.22093 0.20012 0.76810 1.00000
  O1 O 0.49888 0.49563 0.76171 1.00000
  O2 O 0.66433 0.20030 0.09230 1.00000
  O3 O 0.13952 0.20009 0.08492 1.00000
  O4 O 0.79425 0.90507 0.46642 1.00000
  O5 O 0.31742 0.90469 0.45984 1.00000
  O6 O 0.02192 0.49551 0.75515 1.00000
Get direct link