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LiTaO3

Alexandria ALEX

Alex-ID: agm005250077 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
LiTaO3
Alex-ID
agm005250077
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
273.07
ų
Cell a
4.8640
Å
Cell b
6.3369
Å
Cell c
8.8596
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTaO3
Li
4.00 · 20.0%
Ta
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2524
eV/atom
Formation energy
-2.8770
eV/atom
Corrected total energy
-172.1048
eV
Raw total energy
-163.6773
eV

Electronic Structure

Indirect band gap
3.4859
eV
Direct band gap
3.4859
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_3596_spg62

Decomposition

LiTaO3

Computed at

2023-05-08 05:16:51.852379

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: agm005250077).

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 agm005250077
data_agm005250077
_cell_length_a     4.86399
_cell_length_b     6.33686
_cell_length_c     8.85956
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       273.07297
_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
  Li1 Li 0.00000 0.50000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.50000 0.50000 1.00000
  Li4 Li 0.50000 0.00000 0.00000 1.00000
  Ta1 Ta 0.47342 0.68316 0.25000 1.00000
  Ta2 Ta 0.02658 0.18316 0.25000 1.00000
  Ta3 Ta 0.52658 0.31684 0.75000 1.00000
  Ta4 Ta 0.97342 0.81684 0.75000 1.00000
  O1 O 0.29902 0.95675 0.25000 1.00000
  O2 O 0.20098 0.45675 0.25000 1.00000
  O3 O 0.70098 0.04325 0.75000 1.00000
  O4 O 0.79902 0.54325 0.75000 1.00000
  O5 O 0.80475 0.18359 0.08614 1.00000
  O6 O 0.69525 0.68359 0.41386 1.00000
  O7 O 0.19525 0.81641 0.58614 1.00000
  O8 O 0.30475 0.31641 0.91386 1.00000
  O9 O 0.19525 0.81641 0.91386 1.00000
  O10 O 0.30475 0.31641 0.58614 1.00000
  O11 O 0.80475 0.18359 0.41386 1.00000
  O12 O 0.69525 0.68359 0.08614 1.00000
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