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TePbF6

Alexandria ALEX

Alex-ID: agm005809271 · Space group: C2/m (#12)

Basic Information

Formula
TePbF6
Alex-ID
agm005809271
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.26
ų
Cell a
6.0292
Å
Cell b
5.2430
Å
Cell c
5.6683
Å
α angle
84.13
°
β angle
79.76
°
γ angle
54.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TePbF6
Te
1.00 · 12.5%
Pb
1.00 · 12.5%
F
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0949
eV/atom
Formation energy
-2.4960
eV/atom
Corrected total energy
-35.3416
eV
Raw total energy
-35.3416
eV

Electronic Structure

Indirect band gap
2.7465
eV
Direct band gap
2.7465
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_451_spg12

Decomposition

TePbF6

Computed at

2023-07-24 20:56:08.383151

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: agm005809271).

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 agm005809271
data_agm005809271
_cell_length_a     6.02917
_cell_length_b     5.24304
_cell_length_c     5.66828
_cell_angle_alpha  84.13101
_cell_angle_beta   79.75585
_cell_angle_gamma  54.90258
_cell_volume       144.26453
_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
  Te1 Te 0.50000 0.00000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  F1 F 0.23279 1.00000 0.31192 1.00000
  F2 F 0.16105 0.31875 0.74545 1.00000
  F3 F 0.76721 0.00000 0.68808 1.00000
  F4 F 0.52020 0.31875 0.25455 1.00000
  F5 F 0.83895 0.68125 0.25455 1.00000
  F6 F 0.47980 0.68125 0.74545 1.00000
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