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LiTl2W2O7

Alexandria ALEX

Alex-ID: agm004590785 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
LiTl2W2O7
Alex-ID
agm004590785
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
183.41
ų
Cell a
3.9420
Å
Cell b
3.9420
Å
Cell c
12.1250
Å
α angle
80.68
°
β angle
80.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTl2W2O7
Li
1.00 · 8.3%
Tl
2.00 · 16.7%
W
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0924
eV/atom
Formation energy
-1.8364
eV/atom
Corrected total energy
-89.2969
eV
Raw total energy
-75.6788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9172
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_13_spg12

Decomposition

Tl2WO4 Li2WO4 WO2

Computed at

2022-06-25 14:12:38.572994

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: agm004590785).

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 agm004590785
data_agm004590785
_cell_length_a     3.94204
_cell_length_b     3.94204
_cell_length_c     12.12501
_cell_angle_alpha  80.67762
_cell_angle_beta   80.67762
_cell_angle_gamma  89.99872
_cell_volume       183.40807
_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 0.00000 1.00000
  Tl1 Tl 0.81139 0.81139 0.37752 1.00000
  Tl2 Tl 0.18861 0.18861 0.62248 1.00000
  W1 W 0.58433 0.58433 0.83130 1.00000
  W2 W 0.41567 0.41567 0.16870 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.33650 0.33650 0.32822 1.00000
  O3 O 0.66350 0.66350 0.67178 1.00000
  O4 O 0.92006 0.41992 0.15999 1.00000
  O5 O 0.41992 0.92006 0.15999 1.00000
  O6 O 0.58008 0.07994 0.84001 1.00000
  O7 O 0.07994 0.58008 0.84001 1.00000
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