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Tl(AuF3)2

Alexandria ALEX

Alex-ID: agm005678370 · Space group: C2/c (#15)

Basic Information

Formula
Tl(AuF3)2
Alex-ID
agm005678370
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
346.50
ų
Cell a
7.8465
Å
Cell b
7.8465
Å
Cell c
8.4994
Å
α angle
81.42
°
β angle
120.50
°
γ angle
127.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(AuF3)2
Tl
2.00 · 11.1%
Au
4.00 · 22.2%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0930
eV/atom
Formation energy
-1.4586
eV/atom
Corrected total energy
-61.1434
eV
Raw total energy
-61.1434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.7091
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2262_spg15

Decomposition

TlAuF6 Au

Computed at

2023-07-07 09:56:00.284218

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: agm005678370).

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 agm005678370
data_agm005678370
_cell_length_a     7.84647
_cell_length_b     7.84647
_cell_length_c     8.49940
_cell_angle_alpha  81.41913
_cell_angle_beta   120.50368
_cell_angle_gamma  127.71895
_cell_volume       346.50279
_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 0.29593 0.04593 0.25000 1.00000
  Tl2 Tl 0.70407 0.95407 0.75000 1.00000
  Au1 Au 0.58338 0.38900 0.88158 1.00000
  Au2 Au 0.00741 0.70180 0.61842 1.00000
  Au3 Au 0.41662 0.61100 0.11842 1.00000
  Au4 Au 0.99259 0.29820 0.38158 1.00000
  F1 F 0.71142 0.28807 0.13006 1.00000
  F2 F 0.65802 0.58136 0.36994 1.00000
  F3 F 0.28858 0.71193 0.86994 1.00000
  F4 F 0.34198 0.41864 0.63006 1.00000
  F5 F 0.45235 0.11761 0.73473 1.00000
  F6 F 0.88288 0.71762 0.76527 1.00000
  F7 F 0.54765 0.88239 0.26527 1.00000
  F8 F 0.11712 0.28238 0.23473 1.00000
  F9 F 0.74443 0.68184 0.02321 1.00000
  F10 F 0.15862 0.72122 0.47679 1.00000
  F11 F 0.25557 0.31816 0.97679 1.00000
  F12 F 0.84138 0.27878 0.52321 1.00000
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