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LiTiTe2WO12

Alexandria ALEX

Alex-ID: agm010864056 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LiTiTe2WO12
Alex-ID
agm010864056
Elements
5
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
208.24
ų
Cell a
5.1823
Å
Cell b
5.3725
Å
Cell c
7.4907
Å
α angle
93.14
°
β angle
89.69
°
γ angle
90.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTiTe2WO12
Li
1.00 · 5.9%
Ti
1.00 · 5.9%
Te
2.00 · 11.8%
W
1.00 · 5.9%
O
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0970
eV/atom
Formation energy
-1.9242
eV/atom
Corrected total energy
-121.2560
eV
Raw total energy
-108.4775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1081
eV
DOS at Fermi level
7.2480
Total magnetisation
1.0720
μB

Additional Information

Prototype ID

ABCD2E12_0_spg1

Decomposition

TeO3 Li2TiTeO6 TiO4 WO3 TiO2

Computed at

2024-05-14 13:30:10.841015

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: agm010864056).

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 agm010864056
data_agm010864056
_cell_length_a     5.18235
_cell_length_b     5.37247
_cell_length_c     7.49069
_cell_angle_alpha  93.14230
_cell_angle_beta   89.68808
_cell_angle_gamma  90.14182
_cell_volume       208.23844
_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 0.50690 0.91579 0.29099 1.00000
  Ti1 Ti 0.50933 0.49104 0.51390 1.00000
  Te1 Te 0.00585 0.00844 0.49595 1.00000
  Te2 Te 0.49370 0.50877 0.99540 1.00000
  W1 W 0.99475 0.01004 0.99267 1.00000
  O1 O 0.30541 0.82119 0.05093 1.00000
  O2 O 0.70977 0.80452 0.53481 1.00000
  O3 O 0.21406 0.71929 0.44098 1.00000
  O4 O 0.80044 0.70777 0.94489 1.00000
  O5 O 0.58454 0.52891 0.24164 1.00000
  O6 O 0.39494 0.51037 0.75115 1.00000
  O7 O 0.19159 0.31081 0.04667 1.00000
  O8 O 0.80376 0.30140 0.54602 1.00000
  O9 O 0.30511 0.19727 0.43406 1.00000
  O10 O 0.69247 0.20568 0.94968 1.00000
  O11 O 0.88648 0.01048 0.24507 1.00000
  O12 O 0.09954 0.00938 0.74777 1.00000
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