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HEAS Data Platform · Materials Science Database

Th6TlF25

Alexandria ALEX

Alex-ID: agm008293471 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Th6TlF25
Alex-ID
agm008293471
Elements
3
Sites
64
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
1,032.75
ų
Cell a
8.3786
Å
Cell b
8.3786
Å
Cell c
16.9872
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6TlF25
Th
12.00 · 18.8%
Tl
2.00 · 3.1%
F
50.00 · 78.1%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-4.3701
eV/atom
Corrected total energy
-444.5167
eV
Raw total energy
-444.5167
eV

Electronic Structure

Indirect band gap
6.0989
eV
Direct band gap
6.1114
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C25_0_spg194

Decomposition

Th3TlF13 ThF4

Computed at

2024-12-05 04:42:14

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: agm008293471).

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 agm008293471
data_agm008293471
_cell_length_a     8.37858
_cell_length_b     8.37858
_cell_length_c     16.98721
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1032.74625
_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
  Th1 Th 0.16687 0.33373 0.11252 1.00000
  Th2 Th 0.83313 0.66627 0.88748 1.00000
  Th3 Th 0.66627 0.83313 0.11252 1.00000
  Th4 Th 0.83313 0.66627 0.61252 1.00000
  Th5 Th 0.33373 0.16687 0.88748 1.00000
  Th6 Th 0.16687 0.33373 0.38748 1.00000
  Th7 Th 0.16687 0.83313 0.11252 1.00000
  Th8 Th 0.33373 0.16687 0.61252 1.00000
  Th9 Th 0.83313 0.16687 0.88748 1.00000
  Th10 Th 0.66627 0.83313 0.38748 1.00000
  Th11 Th 0.83313 0.16687 0.61252 1.00000
  Th12 Th 0.16687 0.83313 0.38748 1.00000
  Tl1 Tl 0.33333 0.66667 0.75000 1.00000
  Tl2 Tl 0.66667 0.33333 0.25000 1.00000
  F1 F 0.00000 0.00000 0.07558 1.00000
  F2 F 0.00000 0.00000 0.92442 1.00000
  F3 F 0.00000 0.00000 0.57558 1.00000
  F4 F 0.00000 0.00000 0.42442 1.00000
  F5 F 0.15853 0.31707 0.25000 1.00000
  F6 F 0.84147 0.68293 0.75000 1.00000
  F7 F 0.68293 0.84147 0.25000 1.00000
  F8 F 0.31707 0.15853 0.75000 1.00000
  F9 F 0.15853 0.84147 0.25000 1.00000
  F10 F 0.84147 0.15853 0.75000 1.00000
  F11 F 0.14779 0.29559 0.64989 1.00000
  F12 F 0.85221 0.70441 0.35011 1.00000
  F13 F 0.70441 0.85221 0.64989 1.00000
  F14 F 0.85221 0.70441 0.14989 1.00000
  F15 F 0.29559 0.14779 0.35011 1.00000
  F16 F 0.14779 0.29559 0.85011 1.00000
  F17 F 0.14779 0.85221 0.64989 1.00000
  F18 F 0.29559 0.14779 0.14989 1.00000
  F19 F 0.85221 0.14779 0.35011 1.00000
  F20 F 0.70441 0.85221 0.85011 1.00000
  F21 F 0.85221 0.14779 0.14989 1.00000
  F22 F 0.14779 0.85221 0.85011 1.00000
  F23 F 0.32290 0.00000 0.00000 1.00000
  F24 F 0.67710 0.00000 0.00000 1.00000
  F25 F 0.00000 0.32290 0.00000 1.00000
  F26 F 0.67710 0.00000 0.50000 1.00000
  F27 F 0.00000 0.67710 0.00000 1.00000
  F28 F 0.32290 0.00000 0.50000 1.00000
  F29 F 0.67710 0.67710 0.00000 1.00000
  F30 F 0.00000 0.67710 0.50000 1.00000
  F31 F 0.32290 0.32290 0.00000 1.00000
  F32 F 0.00000 0.32290 0.50000 1.00000
  F33 F 0.32290 0.32290 0.50000 1.00000
  F34 F 0.67710 0.67710 0.50000 1.00000
  F35 F 0.33333 0.66667 0.06311 1.00000
  F36 F 0.66667 0.33333 0.93689 1.00000
  F37 F 0.66667 0.33333 0.56311 1.00000
  F38 F 0.33333 0.66667 0.43689 1.00000
  F39 F 0.52906 0.05813 0.65569 1.00000
  F40 F 0.47094 0.94187 0.34431 1.00000
  F41 F 0.94187 0.47094 0.65569 1.00000
  F42 F 0.47094 0.94187 0.15569 1.00000
  F43 F 0.05813 0.52906 0.34431 1.00000
  F44 F 0.52906 0.05813 0.84431 1.00000
  F45 F 0.52906 0.47094 0.65569 1.00000
  F46 F 0.05813 0.52906 0.15569 1.00000
  F47 F 0.47094 0.52906 0.34431 1.00000
  F48 F 0.94187 0.47094 0.84431 1.00000
  F49 F 0.47094 0.52906 0.15569 1.00000
  F50 F 0.52906 0.47094 0.84431 1.00000
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