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NaTaOsO6

Alexandria ALEX

Alex-ID: agm005069366 · Space group: P4_2nm (#102)

Alexandria Database API

Basic Information

Formula
NaTaOsO6
Alex-ID
agm005069366
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
221.81
ų
Cell a
4.8773
Å
Cell b
4.8773
Å
Cell c
9.3246
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTaOsO6
Na
2.00 · 11.1%
Ta
2.00 · 11.1%
Os
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1134
eV/atom
Formation energy
-2.2573
eV/atom
Corrected total energy
-148.9331
eV
Raw total energy
-140.5056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
9.5642
Total magnetisation
1.4149
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

Na2Ta4O11 Na(OsO3)3 NaTaO3 OsO4

Computed at

2022-08-09 17:05:14.910550

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: agm005069366).

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 agm005069366
data_agm005069366
_cell_length_a     4.87728
_cell_length_b     4.87728
_cell_length_c     9.32461
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       221.81288
_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 0.50000 0.50000 0.50276 1.00000
  Na2 Na 0.00000 0.00000 0.00276 1.00000
  Ta1 Ta 0.50000 0.50000 0.17053 1.00000
  Ta2 Ta 0.00000 0.00000 0.67053 1.00000
  Os1 Os 0.50000 0.50000 0.83007 1.00000
  Os2 Os 0.00000 0.00000 0.33007 1.00000
  O1 O 0.17292 0.82708 0.49404 1.00000
  O2 O 0.82708 0.17292 0.49404 1.00000
  O3 O 0.32708 0.32708 0.99404 1.00000
  O4 O 0.67292 0.67292 0.99404 1.00000
  O5 O 0.21519 0.78481 0.19736 1.00000
  O6 O 0.78481 0.21519 0.19736 1.00000
  O7 O 0.28481 0.28481 0.69736 1.00000
  O8 O 0.71519 0.71519 0.69736 1.00000
  O9 O 0.77555 0.22445 0.80692 1.00000
  O10 O 0.22445 0.77555 0.80692 1.00000
  O11 O 0.72445 0.72445 0.30692 1.00000
  O12 O 0.27555 0.27555 0.30692 1.00000
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