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Tl2WOF5

Alexandria ALEX

Alex-ID: agm005167564 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula
Tl2WOF5
Alex-ID
agm005167564
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
182.10
ų
Cell a
6.4388
Å
Cell b
6.4388
Å
Cell c
6.4388
Å
α angle
86.26
°
β angle
122.18
°
γ angle
122.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2WOF5
Tl
2.00 · 22.2%
W
1.00 · 11.1%
O
1.00 · 11.1%
F
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4223
eV/atom
Corrected total energy
-51.5477
eV
Raw total energy
-46.4944
eV

Electronic Structure

Indirect band gap
3.7046
eV
Direct band gap
3.7056
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D5_4_spg107

Decomposition

Tl2WOF5

Computed at

2023-01-17 17:45:29.914821

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: agm005167564).

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 agm005167564
data_agm005167564
_cell_length_a     6.43878
_cell_length_b     6.43878
_cell_length_c     6.43878
_cell_angle_alpha  86.25603
_cell_angle_beta   122.18462
_cell_angle_gamma  122.18462
_cell_volume       182.09792
_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 0.22486 0.72486 1.00000
  Tl2 Tl 0.50000 0.72486 0.22486 1.00000
  W1 W 0.00000 0.98748 0.98748 1.00000
  O1 O 0.00000 0.79761 0.79761 1.00000
  F1 F 0.45166 0.24062 0.24062 1.00000
  F2 F 0.54834 0.78896 0.78896 1.00000
  F3 F 0.00000 0.78896 0.24062 1.00000
  F4 F 0.00000 0.24062 0.78896 1.00000
  F5 F 1.00000 0.20608 0.20608 1.00000
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