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LiTa3O8

Alexandria ALEX

Alex-ID: agm003232124 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
LiTa3O8
Alex-ID
agm003232124
Elements
3
Sites
24
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
285.07
ų
Cell a
7.5525
Å
Cell b
7.5525
Å
Cell c
5.1065
Å
α angle
89.35
°
β angle
89.35
°
γ angle
101.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTa3O8
Li
2.00 · 8.3%
Ta
6.00 · 25.0%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.2570
eV/atom
Corrected total energy
-232.4433
eV
Raw total energy
-221.2067
eV

Electronic Structure

Indirect band gap
3.3731
eV
Direct band gap
3.4665
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_64_spg15

Decomposition

LiTa3O8

Computed at

2021-12-11 01:48:47.433336

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: agm003232124).

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 agm003232124
data_agm003232124
_cell_length_a     7.55252
_cell_length_b     7.55252
_cell_length_c     5.10649
_cell_angle_alpha  89.35286
_cell_angle_beta   89.35286
_cell_angle_gamma  101.80363
_cell_volume       285.07204
_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 0.84482 0.15518 0.75000 1.00000
  Li2 Li 0.15518 0.84482 0.25000 1.00000
  Ta1 Ta 0.32984 0.67016 0.75000 1.00000
  Ta2 Ta 0.67016 0.32984 0.25000 1.00000
  Ta3 Ta 0.84431 0.67214 0.74440 1.00000
  Ta4 Ta 0.32786 0.15569 0.75560 1.00000
  Ta5 Ta 0.15569 0.32786 0.25560 1.00000
  Ta6 Ta 0.67214 0.84431 0.24440 1.00000
  O1 O 0.07931 0.68645 0.60847 1.00000
  O2 O 0.31355 0.92069 0.89153 1.00000
  O3 O 0.92069 0.31355 0.39153 1.00000
  O4 O 0.68645 0.07931 0.10847 1.00000
  O5 O 0.19554 0.09872 0.43852 1.00000
  O6 O 0.90128 0.80446 0.06148 1.00000
  O7 O 0.80446 0.90128 0.56148 1.00000
  O8 O 0.09872 0.19554 0.93852 1.00000
  O9 O 0.43947 0.79246 0.42476 1.00000
  O10 O 0.20754 0.56053 0.07524 1.00000
  O11 O 0.56053 0.20754 0.57524 1.00000
  O12 O 0.79246 0.43947 0.92476 1.00000
  O13 O 0.43226 0.30261 0.08301 1.00000
  O14 O 0.69739 0.56774 0.41699 1.00000
  O15 O 0.56774 0.69739 0.91699 1.00000
  O16 O 0.30261 0.43226 0.58301 1.00000
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