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Tl6PtF12

Alexandria ALEX

Alex-ID: agm006097293 · Space group: R-3 (#148)

Basic Information

Formula
Tl6PtF12
Alex-ID
agm006097293
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
391.72
ų
Cell a
7.4301
Å
Cell b
7.4301
Å
Cell c
7.4301
Å
α angle
99.36
°
β angle
99.36
°
γ angle
99.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl6PtF12
Tl
6.00 · 31.6%
Pt
1.00 · 5.3%
F
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1106
eV/atom
Formation energy
-1.9479
eV/atom
Corrected total energy
-74.3419
eV
Raw total energy
-74.3419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0446
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_2_spg148

Decomposition

Tl3F5 Tl2PtF6 Pt

Computed at

2023-08-25 18:27:14.114189

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: agm006097293).

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 agm006097293
data_agm006097293
_cell_length_a     7.43006
_cell_length_b     7.43006
_cell_length_c     7.43006
_cell_angle_alpha  99.36083
_cell_angle_beta   99.36082
_cell_angle_gamma  99.36083
_cell_volume       391.72492
_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 0.14611 0.31150 0.60158 1.00000
  Tl2 Tl 0.68850 0.39842 0.85389 1.00000
  Tl3 Tl 0.39842 0.85389 0.68850 1.00000
  Tl4 Tl 0.85389 0.68850 0.39842 1.00000
  Tl5 Tl 0.31150 0.60158 0.14611 1.00000
  Tl6 Tl 0.60158 0.14611 0.31150 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  F1 F 0.44026 0.18106 0.58404 1.00000
  F2 F 0.18106 0.58404 0.44026 1.00000
  F3 F 0.58404 0.44026 0.18106 1.00000
  F4 F 0.55974 0.81894 0.41596 1.00000
  F5 F 0.81894 0.41596 0.55974 1.00000
  F6 F 0.41596 0.55974 0.81894 1.00000
  F7 F 0.01849 0.93137 0.73547 1.00000
  F8 F 0.26453 0.98151 0.06863 1.00000
  F9 F 0.06863 0.26453 0.98151 1.00000
  F10 F 0.98151 0.06863 0.26453 1.00000
  F11 F 0.73547 0.01849 0.93137 1.00000
  F12 F 0.93137 0.73547 0.01849 1.00000
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