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TlPbF2

Alexandria ALEX

Alex-ID: agm003633862 · Space group: P2_1/c (#14)

Basic Information

Formula
TlPbF2
Alex-ID
agm003633862
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
372.80
ų
Cell a
5.8036
Å
Cell b
6.0611
Å
Cell c
10.6020
Å
α angle
90.00
°
β angle
91.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlPbF2
Tl
4.00 · 25.0%
Pb
4.00 · 25.0%
F
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1386
eV/atom
Formation energy
-1.8874
eV/atom
Corrected total energy
-65.8611
eV
Raw total energy
-65.8611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2202
eV
DOS at Fermi level
2.7665
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7848_spg14

Decomposition

Tl PbF2

Computed at

2022-04-14 13:23:04.308033

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: agm003633862).

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 agm003633862
data_agm003633862
_cell_length_a     5.80359
_cell_length_b     6.06115
_cell_length_c     10.60201
_cell_angle_alpha  90.00000
_cell_angle_beta   91.56830
_cell_angle_gamma  90.00000
_cell_volume       372.80105
_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 0.24796 0.37752 0.06495 1.00000
  Tl2 Tl 0.25204 0.87752 0.93505 1.00000
  Tl3 Tl 0.74796 0.12248 0.06495 1.00000
  Tl4 Tl 0.75204 0.62248 0.93505 1.00000
  Pb1 Pb 0.78360 0.03388 0.64064 1.00000
  Pb2 Pb 0.28360 0.46612 0.64064 1.00000
  Pb3 Pb 0.21640 0.96612 0.35936 1.00000
  Pb4 Pb 0.71640 0.53388 0.35936 1.00000
  F1 F 0.33290 0.61468 0.27940 1.00000
  F2 F 0.83290 0.88532 0.27940 1.00000
  F3 F 0.98169 0.24786 0.49026 1.00000
  F4 F 0.16710 0.11468 0.72060 1.00000
  F5 F 0.01831 0.75214 0.50974 1.00000
  F6 F 0.51831 0.74786 0.50974 1.00000
  F7 F 0.66710 0.38532 0.72060 1.00000
  F8 F 0.48169 0.25214 0.49026 1.00000
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