Navigation

HEAS Data Platform · Materials Science Database

TlReO4

Alexandria ALEX

Alex-ID: agm003733690 · Space group: C2/m (#12)

Basic Information

Formula
TlReO4
Alex-ID
agm003733690
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
237.07
ų
Cell a
3.8219
Å
Cell b
8.0002
Å
Cell c
8.3672
Å
α angle
106.87
°
β angle
90.00
°
γ angle
103.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlReO4
Tl
2.00 · 16.7%
Re
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1679
eV/atom
Formation energy
-1.8379
eV/atom
Corrected total energy
-91.3493
eV
Raw total energy
-85.7310
eV

Electronic Structure

Indirect band gap
1.1956
eV
Direct band gap
1.4304
eV
DOS at Fermi level
-0.0033
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1699_spg12

Decomposition

TlReO4

Computed at

2022-04-24 17:36:37.622299

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: agm003733690).

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 agm003733690
data_agm003733690
_cell_length_a     3.82190
_cell_length_b     8.00024
_cell_length_c     8.36719
_cell_angle_alpha  106.87477
_cell_angle_beta   90.00000
_cell_angle_gamma  103.81935
_cell_volume       237.07055
_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
  Tl1 Tl 0.17580 0.35159 0.26804 1.00000
  Tl2 Tl 0.82420 0.64841 0.73196 1.00000
  Re1 Re 0.09073 0.18146 0.66845 1.00000
  Re2 Re 0.90927 0.81854 0.33155 1.00000
  O1 O 0.03493 0.06985 0.38770 1.00000
  O2 O 0.12419 0.24838 0.88662 1.00000
  O3 O 0.80369 0.60738 0.38627 1.00000
  O4 O 0.58827 0.17654 0.65287 1.00000
  O5 O 0.41173 0.82346 0.34713 1.00000
  O6 O 0.19631 0.39262 0.61373 1.00000
  O7 O 0.87581 0.75162 0.11338 1.00000
  O8 O 0.96507 0.93015 0.61230 1.00000
Get direct link