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Tl5O2F

Alexandria ALEX

Alex-ID: agm006019093 · Space group: Cmcm (#63)

Basic Information

Formula
Tl5O2F
Alex-ID
agm006019093
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
544.48
ų
Cell a
5.9050
Å
Cell b
9.2818
Å
Cell c
10.4783
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5O2F
Tl
10.00 · 62.5%
O
4.00 · 25.0%
F
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1096
eV/atom
Formation energy
-0.9975
eV/atom
Corrected total energy
-62.2974
eV
Raw total energy
-59.4882
eV

Electronic Structure

Indirect band gap
0.8203
eV
Direct band gap
1.1779
eV
DOS at Fermi level
-0.0500
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_643_spg63

Decomposition

Tl2O TlF

Computed at

2023-09-02 22:45:46

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: agm006019093).

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 agm006019093
data_agm006019093
_cell_length_a     5.90500
_cell_length_b     9.28185
_cell_length_c     10.47828
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  108.54771
_cell_volume       544.47759
_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 0.89511 0.79022 0.94766 1.00000
  Tl2 Tl 0.89511 0.79022 0.55234 1.00000
  Tl3 Tl 0.31531 0.63062 0.42196 1.00000
  Tl4 Tl 0.31531 0.63062 0.07804 1.00000
  Tl5 Tl 0.70813 0.41625 0.25000 1.00000
  Tl6 Tl 0.29187 0.58375 0.75000 1.00000
  Tl7 Tl 0.68469 0.36938 0.57804 1.00000
  Tl8 Tl 0.68469 0.36938 0.92196 1.00000
  Tl9 Tl 0.10489 0.20977 0.05234 1.00000
  Tl10 Tl 0.10489 0.20977 0.44766 1.00000
  O1 O 0.78834 0.57669 0.43175 1.00000
  O2 O 0.78834 0.57669 0.06825 1.00000
  O3 O 0.21166 0.42331 0.56825 1.00000
  O4 O 0.21166 0.42331 0.93175 1.00000
  F1 F 0.79410 0.58820 0.75000 1.00000
  F2 F 0.20590 0.41180 0.25000 1.00000
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