Navigation

HEAS Data Platform · Materials Science Database

Tl2ReOF5

Alexandria ALEX

Alex-ID: agm005167571 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula
Tl2ReOF5
Alex-ID
agm005167571
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
175.27
ų
Cell a
6.1975
Å
Cell b
6.1975
Å
Cell c
6.1975
Å
α angle
95.39
°
β angle
116.94
°
γ angle
116.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2ReOF5
Tl
2.00 · 22.2%
Re
1.00 · 11.1%
O
1.00 · 11.1%
F
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
-2.2140
eV/atom
Corrected total energy
-49.1673
eV
Raw total energy
-48.4650
eV

Electronic Structure

Indirect band gap
0.5274
eV
Direct band gap
0.6156
eV
DOS at Fermi level
0.0408
Total magnetisation
0.0061
μB

Additional Information

Prototype ID

ABC2D5_4_spg107

Decomposition

Tl2ReF7 TlReO4 Tl2ReF6 TlF

Computed at

2023-01-17 18:13:47.765835

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: agm005167571).

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 agm005167571
data_agm005167571
_cell_length_a     6.19749
_cell_length_b     6.19749
_cell_length_c     6.19749
_cell_angle_alpha  95.39314
_cell_angle_beta   116.93668
_cell_angle_gamma  116.93668
_cell_volume       175.27224
_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 0.50000 0.22721 0.72721 1.00000
  Tl2 Tl 0.50000 0.72721 0.22721 1.00000
  Re1 Re 1.00000 0.98469 0.98469 1.00000
  O1 O 0.00000 0.77917 0.77917 1.00000
  F1 F 0.43628 0.23306 0.23306 1.00000
  F2 F 0.56372 0.79679 0.79679 1.00000
  F3 F 0.00000 0.79678 0.23307 1.00000
  F4 F 0.00000 0.23307 0.79678 1.00000
  F5 F 1.00000 0.22207 0.22207 1.00000
Get direct link