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Tl5Cl2OF

Alexandria ALEX

Alex-ID: agm005150136 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Tl5Cl2OF
Alex-ID
agm005150136
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
518.95
ų
Cell a
4.1234
Å
Cell b
9.1649
Å
Cell c
14.0936
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5Cl2OF
Tl
10.00 · 55.6%
Cl
4.00 · 22.2%
O
2.00 · 11.1%
F
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0539
eV/atom
Formation energy
-1.2413
eV/atom
Corrected total energy
-63.7798
eV
Raw total energy
-62.3752
eV

Electronic Structure

Indirect band gap
1.5268
eV
Direct band gap
1.7071
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

Tl2O TlF TlCl

Computed at

2023-01-17 19:21:49.577559

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: agm005150136).

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 agm005150136
data_agm005150136
_cell_length_a     4.12341
_cell_length_b     9.16491
_cell_length_c     14.09356
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.00033
_cell_volume       518.95410
_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 0.35172 0.70344 0.02816 1.00000
  Tl2 Tl 0.71836 0.43672 0.88339 1.00000
  Tl3 Tl 0.50410 0.00820 0.75736 1.00000
  Tl4 Tl 0.30469 0.60939 0.64083 1.00000
  Tl5 Tl 0.93329 0.86657 0.51950 1.00000
  Tl6 Tl 0.64828 0.29656 0.52816 1.00000
  Tl7 Tl 0.28164 0.56328 0.38339 1.00000
  Tl8 Tl 0.49590 0.99180 0.25736 1.00000
  Tl9 Tl 0.69531 0.39061 0.14083 1.00000
  Tl10 Tl 0.06671 0.13343 0.01950 1.00000
  Cl1 Cl 0.90591 0.81182 0.85353 1.00000
  Cl2 Cl 0.14614 0.29228 0.70591 1.00000
  Cl3 Cl 0.09409 0.18818 0.35353 1.00000
  Cl4 Cl 0.85386 0.70772 0.20591 1.00000
  O1 O 0.78745 0.57490 0.52237 1.00000
  O2 O 0.21255 0.42510 0.02237 1.00000
  F1 F 0.57420 0.14839 0.91291 1.00000
  F2 F 0.42580 0.85161 0.41291 1.00000
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