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TlF

Alexandria ALEX

Alex-ID: agm076256325 · Space group: Cc (#9)

Basic Information

Formula
TlF
Alex-ID
agm076256325
Elements
2
Sites
16
Space group
Cc (#9)
Crystal system
monoclinic
Volume
385.11
ų
Cell a
6.0394
Å
Cell b
6.0429
Å
Cell c
10.5530
Å
α angle
89.72
°
β angle
90.26
°
γ angle
90.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlF
Tl
8.00 · 50.0%
F
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
-1.9665
eV/atom
Corrected total energy
-61.7583
eV
Raw total energy
-61.7583
eV

Electronic Structure

Indirect band gap
3.0449
eV
Direct band gap
3.0590
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2158_spg19

Decomposition

TlF

Computed at

2025-02-02 02:38:59

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: agm076256325).

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 agm076256325
data_agm076256325
_cell_length_a     6.03942
_cell_length_b     6.04288
_cell_length_c     10.55296
_cell_angle_alpha  89.71532
_cell_angle_beta   90.26324
_cell_angle_gamma  90.47237
_cell_volume       385.11374
_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 0.78814 0.40006 0.02073 1.00000
  Tl2 Tl 0.27921 0.89995 0.01796 1.00000
  Tl3 Tl 0.28743 0.40189 0.76606 1.00000
  Tl4 Tl 0.79376 0.91167 0.78957 1.00000
  Tl5 Tl 0.79484 0.41554 0.51783 1.00000
  Tl6 Tl 0.78256 0.90032 0.28965 1.00000
  Tl7 Tl 0.29313 0.40778 0.26580 1.00000
  Tl8 Tl 0.29455 0.90764 0.52058 1.00000
  F1 F 0.69850 0.30415 0.26338 1.00000
  F2 F 0.18733 0.00897 0.26221 1.00000
  F3 F 0.38698 0.31203 0.51387 1.00000
  F4 F 0.88579 0.01098 0.54975 1.00000
  F5 F 0.68698 0.50541 0.76236 1.00000
  F6 F 0.68429 0.80877 0.04978 1.00000
  F7 F 0.38392 0.30710 0.01401 1.00000
  F8 F 0.38904 0.99620 0.76327 1.00000
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