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La2TeO2

Alexandria ALEX

Alex-ID: agm020274867 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
La2TeO2
Alex-ID
agm020274867
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
241.70
ų
Cell a
7.1606
Å
Cell b
4.2633
Å
Cell c
8.2600
Å
α angle
90.00
°
β angle
106.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2TeO2
La
4.00 · 40.0%
Te
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
-3.2878
eV/atom
Corrected total energy
-78.7039
eV
Raw total energy
-75.8948
eV

Electronic Structure

Indirect band gap
2.0986
eV
Direct band gap
2.1884
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_68_spg15

Decomposition

La2TeO2

Computed at

2024-12-28 19:35:09

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: agm020274867).

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 agm020274867
data_agm020274867
_cell_length_a     7.16057
_cell_length_b     4.26326
_cell_length_c     8.26005
_cell_angle_alpha  90.00000
_cell_angle_beta   106.56065
_cell_angle_gamma  90.00000
_cell_volume       241.69767
_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 0.32698 0.25000 0.07720 1.00000
  La2 La 0.67302 0.75000 0.92280 1.00000
  La3 La 0.33074 0.25000 0.58758 1.00000
  La4 La 0.66926 0.75000 0.41242 1.00000
  Te1 Te 0.94646 0.25000 0.23794 1.00000
  Te2 Te 0.05354 0.75000 0.76206 1.00000
  O1 O 0.50061 0.75000 0.62323 1.00000
  O2 O 0.49939 0.25000 0.37677 1.00000
  O3 O 0.48491 0.75000 0.12365 1.00000
  O4 O 0.51509 0.25000 0.87635 1.00000
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