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NaTaO3

Alexandria ALEX

Alex-ID: agm003128643 · Space group: C2/m (#12)

Basic Information

Formula
NaTaO3
Alex-ID
agm003128643
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.32
ų
Cell a
16.2655
Å
Cell b
6.6835
Å
Cell c
6.6835
Å
α angle
153.06
°
β angle
151.78
°
γ angle
28.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTaO3
Na
2.00 · 20.0%
O
6.00 · 60.0%
Ta
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1880
eV/atom
Formation energy
-2.8849
eV/atom
Corrected total energy
-84.9414
eV
Raw total energy
-80.7277
eV

Electronic Structure

Indirect band gap
3.7921
eV
Direct band gap
3.9660
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1123_spg12

Decomposition

NaTaO3

Computed at

2016-06-22 04:01:00

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: agm003128643).

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 agm003128643
data_agm003128643
_cell_length_a     16.26551
_cell_length_b     6.68352
_cell_length_c     6.68352
_cell_angle_alpha  153.05912
_cell_angle_beta   151.77532
_cell_angle_gamma  28.22468
_cell_volume       139.32106
_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 0.86513 0.99519 0.00481 1.00000
  Na2 Na 0.13487 0.00481 0.99519 1.00000
  O1 O 0.71675 0.32346 0.67654 1.00000
  O2 O 0.28325 0.67654 0.32346 1.00000
  O3 O 0.10944 0.21791 0.78209 1.00000
  O4 O 0.89056 0.78209 0.21791 1.00000
  O5 O 0.44594 0.74529 0.25471 1.00000
  O6 O 0.55406 0.25471 0.74529 1.00000
  Ta1 Ta 0.65559 0.98555 0.01445 1.00000
  Ta2 Ta 0.34441 0.01445 0.98555 1.00000
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