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La2Ti2Te2O5

Alexandria ALEX

Alex-ID: agm004487342 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La2Ti2Te2O5
Alex-ID
agm004487342
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
215.34
ų
Cell a
3.9657
Å
Cell b
3.9657
Å
Cell c
13.9767
Å
α angle
98.16
°
β angle
98.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ti2Te2O5
La
2.00 · 18.2%
Ti
2.00 · 18.2%
Te
2.00 · 18.2%
O
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
-2.9688
eV/atom
Corrected total energy
-89.3757
eV
Raw total energy
-85.8643
eV

Electronic Structure

Indirect band gap
0.0145
eV
Direct band gap
0.0145
eV
DOS at Fermi level
1.3197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C2D5_8_spg139

Decomposition

Ti3O5 La10Te19 La2TeO2 TiO2

Computed at

2022-06-17 10:31:18.627056

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: agm004487342).

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 agm004487342
data_agm004487342
_cell_length_a     3.96570
_cell_length_b     3.96570
_cell_length_c     13.97669
_cell_angle_alpha  98.15598
_cell_angle_beta   98.15598
_cell_angle_gamma  90.00000
_cell_volume       215.33929
_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 0.36175 0.36175 0.72350 1.00000
  La2 La 0.63825 0.63825 0.27650 1.00000
  Ti1 Ti 0.06612 0.06612 0.13224 1.00000
  Ti2 Ti 0.93388 0.93388 0.86776 1.00000
  Te1 Te 0.19546 0.19546 0.39093 1.00000
  Te2 Te 0.80454 0.80454 0.60907 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.58168 0.08168 0.16335 1.00000
  O3 O 0.91832 0.41832 0.83665 1.00000
  O4 O 0.08168 0.58168 0.16335 1.00000
  O5 O 0.41832 0.91832 0.83665 1.00000
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