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La2Ti3O9

Alexandria ALEX

Alex-ID: agm005288829 · Space group: Immm (#71)

Basic Information

Formula
La2Ti3O9
Alex-ID
agm005288829
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
186.64
ų
Cell a
3.8194
Å
Cell b
3.6842
Å
Cell c
13.5266
Å
α angle
82.17
°
β angle
81.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ti3O9
La
2.00 · 14.3%
Ti
3.00 · 21.4%
O
9.00 · 64.3%

Energy & Stability

Energy above hull
0.4160
eV/atom
Formation energy
-3.3108
eV/atom
Corrected total energy
-124.5145
eV
Raw total energy
-118.1938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0853
eV
DOS at Fermi level
2.3957
Total magnetisation
1.0168
μB

Additional Information

Prototype ID

A2B3C9_1686_spg71

Decomposition

La2Ti2O7 TiO2

Computed at

2024-10-09 09:12:43

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: agm005288829).

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 agm005288829
data_agm005288829
_cell_length_a     3.81940
_cell_length_b     3.68425
_cell_length_c     13.52662
_cell_angle_alpha  82.17284
_cell_angle_beta   81.88381
_cell_angle_gamma  90.00000
_cell_volume       186.64364
_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 0.39650 0.39650 0.20700 1.00000
  La2 La 0.60350 0.60350 0.79300 1.00000
  Ti1 Ti 0.18789 0.18789 0.62422 1.00000
  Ti2 Ti 0.81211 0.81211 0.37578 1.00000
  Ti3 Ti 0.00000 0.00000 0.00000 1.00000
  O1 O 0.65982 0.15982 0.68036 1.00000
  O2 O 0.15841 0.65841 0.68318 1.00000
  O3 O 0.34018 0.84018 0.31964 1.00000
  O4 O 0.84159 0.34159 0.31682 1.00000
  O5 O 0.25239 0.25239 0.49523 1.00000
  O6 O 0.74761 0.74761 0.50477 1.00000
  O7 O 0.07164 0.07164 0.85672 1.00000
  O8 O 0.92836 0.92836 0.14328 1.00000
  O9 O 0.50000 0.00000 0.00000 1.00000
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