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Tl2BiPbF6

Alexandria ALEX

Alex-ID: agm004928107 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Tl2BiPbF6
Alex-ID
agm004928107
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
205.21
ų
Cell a
6.9502
Å
Cell b
6.3377
Å
Cell c
6.9466
Å
α angle
56.79
°
β angle
60.00
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2BiPbF6
Tl
2.00 · 20.0%
Bi
1.00 · 10.0%
Pb
1.00 · 10.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1388
eV/atom
Formation energy
-2.2288
eV/atom
Corrected total energy
-43.1327
eV
Raw total energy
-43.1327
eV

Electronic Structure

Indirect band gap
0.2330
eV
Direct band gap
0.6401
eV
DOS at Fermi level
0.6711
Total magnetisation
1.0160
μB

Additional Information

Prototype ID

ABC2D6_893_spg2

Decomposition

Tl3BiF6 Bi PbF2

Computed at

2022-07-23 07:45:43.055358

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: agm004928107).

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 agm004928107
data_agm004928107
_cell_length_a     6.95019
_cell_length_b     6.33767
_cell_length_c     6.94664
_cell_angle_alpha  56.79141
_cell_angle_beta   60.00157
_cell_angle_gamma  90.03075
_cell_volume       205.20808
_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 0.75075 0.25219 0.49871 1.00000
  Tl2 Tl 0.24926 0.74781 0.50128 1.00000
  Bi1 Bi 1.00000 1.00000 0.00000 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  F1 F 0.33607 0.20042 0.51493 1.00000
  F2 F 0.85068 0.80015 0.86394 1.00000
  F3 F 0.28548 0.80026 0.05057 1.00000
  F4 F 0.71452 0.19973 0.94943 1.00000
  F5 F 0.14931 0.19985 0.13606 1.00000
  F6 F 0.66393 0.79958 0.48507 1.00000
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