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HEAS Data Platform · Materials Science Database

Tl5O2F5

Alexandria ALEX

Alex-ID: agm003373374 · Space group: C2/m (#12)

Basic Information

Formula
Tl5O2F5
Alex-ID
agm003373374
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.14
ų
Cell a
3.8142
Å
Cell b
6.4366
Å
Cell c
10.2322
Å
α angle
105.66
°
β angle
90.00
°
γ angle
107.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5O2F5
Tl
5.00 · 41.7%
O
2.00 · 16.7%
F
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1371
eV/atom
Formation energy
-1.6789
eV/atom
Corrected total energy
-48.9972
eV
Raw total energy
-47.5926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0784
eV
DOS at Fermi level
3.6248
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_31_spg12

Decomposition

Tl2F3 Tl2O3 TlF

Computed at

2022-02-08 20:37:51.436122

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: agm003373374).

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 agm003373374
data_agm003373374
_cell_length_a     3.81417
_cell_length_b     6.43662
_cell_length_c     10.23224
_cell_angle_alpha  105.66488
_cell_angle_beta   90.00000
_cell_angle_gamma  107.23469
_cell_volume       230.13864
_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 0.10575 0.21149 0.40049 1.00000
  Tl2 Tl 0.67595 0.35191 0.80592 1.00000
  Tl3 Tl 0.32405 0.64809 0.19408 1.00000
  Tl4 Tl 0.89425 0.78851 0.59951 1.00000
  Tl5 Tl 0.00000 0.00000 0.00000 1.00000
  O1 O 0.02581 0.05163 0.80678 1.00000
  O2 O 0.97419 0.94837 0.19322 1.00000
  F1 F 0.50000 0.00000 0.50000 1.00000
  F2 F 0.63269 0.26537 0.04372 1.00000
  F3 F 0.73012 0.46023 0.39282 1.00000
  F4 F 0.26988 0.53977 0.60718 1.00000
  F5 F 0.36731 0.73463 0.95628 1.00000
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