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LiTa(TeO4)2

Alexandria ALEX

Alex-ID: agm004887752 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
LiTa(TeO4)2
Alex-ID
agm004887752
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
149.55
ų
Cell a
4.7928
Å
Cell b
4.7921
Å
Cell c
6.5136
Å
α angle
90.00
°
β angle
90.00
°
γ angle
88.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTa(TeO4)2
Li
1.00 · 8.3%
Ta
1.00 · 8.3%
Te
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0989
eV/atom
Formation energy
-2.0473
eV/atom
Corrected total energy
-84.2836
eV
Raw total energy
-78.6652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1063
eV
DOS at Fermi level
2.3867
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

TeO3 Ta2Te2O9 Li2TeO4

Computed at

2023-01-01 22:26:28.322838

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: agm004887752).

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 agm004887752
data_agm004887752
_cell_length_a     4.79280
_cell_length_b     4.79215
_cell_length_c     6.51361
_cell_angle_alpha  90.00035
_cell_angle_beta   90.00032
_cell_angle_gamma  88.47873
_cell_volume       149.55072
_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 0.00000 0.00000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.49999 0.74182 1.00000
  Te2 Te 0.50000 0.50001 0.25818 1.00000
  O1 O 0.19647 0.80331 0.22839 1.00000
  O2 O 0.69928 0.69948 0.99999 1.00000
  O3 O 0.80351 0.19666 0.22839 1.00000
  O4 O 0.80353 0.19669 0.77161 1.00000
  O5 O 0.30072 0.30052 0.00001 1.00000
  O6 O 0.19649 0.80334 0.77161 1.00000
  O7 O 0.68560 0.68583 0.50002 1.00000
  O8 O 0.31440 0.31417 0.49998 1.00000
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