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HEAS Data Platform · Materials Science Database

Tl3O2F

Alexandria ALEX

Alex-ID: agm005832014 · Space group: C2/c (#15)

Basic Information

Formula
Tl3O2F
Alex-ID
agm005832014
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
239.58
ų
Cell a
6.8993
Å
Cell b
6.8993
Å
Cell c
6.9319
Å
α angle
75.05
°
β angle
75.05
°
γ angle
49.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3O2F
Tl
6.00 · 50.0%
O
4.00 · 33.3%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0842
eV/atom
Formation energy
-1.2479
eV/atom
Corrected total energy
-51.8466
eV
Raw total energy
-49.0374
eV

Electronic Structure

Indirect band gap
1.0655
eV
Direct band gap
1.2615
eV
DOS at Fermi level
-0.0238
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_7_spg15

Decomposition

Tl4O3 Tl2O3 TlF

Computed at

2023-08-24 01:51:57.887646

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: agm005832014).

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 agm005832014
data_agm005832014
_cell_length_a     6.89934
_cell_length_b     6.89934
_cell_length_c     6.93192
_cell_angle_alpha  75.04920
_cell_angle_beta   75.04920
_cell_angle_gamma  49.21836
_cell_volume       239.58075
_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 0.50336 0.49664 0.75000 1.00000
  Tl2 Tl 0.49664 0.50336 0.25000 1.00000
  Tl3 Tl 0.18764 0.15890 0.91314 1.00000
  Tl4 Tl 0.84110 0.81236 0.58686 1.00000
  Tl5 Tl 0.15890 0.18764 0.41314 1.00000
  Tl6 Tl 0.81236 0.84110 0.08686 1.00000
  O1 O 0.68516 0.55325 0.47243 1.00000
  O2 O 0.55325 0.68516 0.97243 1.00000
  O3 O 0.44675 0.31484 0.02757 1.00000
  O4 O 0.31484 0.44675 0.52757 1.00000
  F1 F 0.93039 0.06961 0.25000 1.00000
  F2 F 0.06961 0.93039 0.75000 1.00000
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