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LiTl(ReO4)2

Alexandria ALEX

Alex-ID: agm061369769 · Space group: C2/m (#12)

Basic Information

Formula
LiTl(ReO4)2
Alex-ID
agm061369769
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
225.94
ų
Cell a
5.6200
Å
Cell b
5.6200
Å
Cell c
7.9211
Å
α angle
87.78
°
β angle
92.22
°
γ angle
115.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTl(ReO4)2
Li
1.00 · 8.3%
Tl
1.00 · 8.3%
Re
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-2.1541
eV/atom
Corrected total energy
-94.6909
eV
Raw total energy
-89.0726
eV

Electronic Structure

Indirect band gap
3.7174
eV
Direct band gap
3.8353
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_395_spg2

Decomposition

LiReO4 TlReO4

Computed at

2024-12-08 15:37:46

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: agm061369769).

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 agm061369769
data_agm061369769
_cell_length_a     5.61998
_cell_length_b     5.61998
_cell_length_c     7.92112
_cell_angle_alpha  87.78035
_cell_angle_beta   92.21965
_cell_angle_gamma  115.30157
_cell_volume       225.94420
_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 0.00000 0.00000 0.50000 1.00000
  Re1 Re 0.64080 0.35920 0.78029 1.00000
  Re2 Re 0.35920 0.64080 0.21971 1.00000
  O1 O 0.22103 0.29854 0.18975 1.00000
  O2 O 0.78755 0.21245 0.92078 1.00000
  O3 O 0.69554 0.30446 0.57163 1.00000
  O4 O 0.30446 0.69554 0.42837 1.00000
  O5 O 0.21245 0.78755 0.07922 1.00000
  O6 O 0.70146 0.77897 0.18975 1.00000
  O7 O 0.29854 0.22103 0.81025 1.00000
  O8 O 0.77897 0.70146 0.81025 1.00000
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