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La2Ta2O9

Alexandria ALEX

Alex-ID: agm005281050 · Space group: C2/m (#12)

Basic Information

Formula
La2Ta2O9
Alex-ID
agm005281050
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.84
ų
Cell a
8.0995
Å
Cell b
8.0995
Å
Cell c
6.7519
Å
α angle
69.28
°
β angle
69.28
°
γ angle
28.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ta2O9
La
2.00 · 15.4%
Ta
2.00 · 15.4%
O
9.00 · 69.2%

Energy & Stability

Energy above hull
0.1333
eV/atom
Formation energy
-3.3097
eV/atom
Corrected total energy
-121.2098
eV
Raw total energy
-114.8892
eV

Electronic Structure

Indirect band gap
0.2439
eV
Direct band gap
0.3268
eV
DOS at Fermi level
1.4019
Total magnetisation
2.0189
μB

Additional Information

Prototype ID

A2B2C9_46_spg12

Decomposition

LaTa3O9 LaTaO4 LaO3

Computed at

2023-05-06 14:34:36.820066

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: agm005281050).

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 agm005281050
data_agm005281050
_cell_length_a     8.09950
_cell_length_b     8.09950
_cell_length_c     6.75192
_cell_angle_alpha  69.28055
_cell_angle_beta   69.28055
_cell_angle_gamma  28.03298
_cell_volume       193.83856
_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
  La1 La 0.69359 0.69359 0.81289 1.00000
  La2 La 0.30641 0.30641 0.18711 1.00000
  Ta1 Ta 0.96036 0.96036 0.80426 1.00000
  Ta2 Ta 0.03964 0.03964 0.19574 1.00000
  O1 O 0.92160 0.92160 0.15378 1.00000
  O2 O 0.07840 0.07840 0.84622 1.00000
  O3 O 0.45187 0.45187 0.83580 1.00000
  O4 O 0.54813 0.54813 0.16420 1.00000
  O5 O 0.00000 0.00000 0.50000 1.00000
  O6 O 0.82521 0.82521 0.91599 1.00000
  O7 O 0.17479 0.17479 0.08401 1.00000
  O8 O 0.27716 0.27716 0.56816 1.00000
  O9 O 0.72284 0.72284 0.43184 1.00000
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