Navigation

HEAS Data Platform · Materials Science Database

Tl2AgPbF5

Alexandria ALEX

Alex-ID: agm005152091 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Tl2AgPbF5
Alex-ID
agm005152091
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
361.86
ų
Cell a
3.8200
Å
Cell b
8.6273
Å
Cell c
11.2595
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2AgPbF5
Tl
4.00 · 22.2%
Ag
2.00 · 11.1%
Pb
2.00 · 11.1%
F
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0698
eV/atom
Formation energy
-2.0096
eV/atom
Corrected total energy
-72.9626
eV
Raw total energy
-72.9626
eV

Electronic Structure

Indirect band gap
2.6653
eV
Direct band gap
2.7006
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_236_spg36

Decomposition

Tl2F3 Ag PbF2

Computed at

2023-01-20 13:16:15.530104

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: agm005152091).

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 agm005152091
data_agm005152091
_cell_length_a     3.81997
_cell_length_b     8.62735
_cell_length_c     11.25954
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.79053
_cell_volume       361.86421
_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 0.88277 0.76555 0.79522 1.00000
  Tl2 Tl 0.10290 0.20579 0.69215 1.00000
  Tl3 Tl 0.11723 0.23445 0.29522 1.00000
  Tl4 Tl 0.89710 0.79421 0.19215 1.00000
  Ag1 Ag 0.52322 0.04643 0.97820 1.00000
  Ag2 Ag 0.47678 0.95357 0.47820 1.00000
  Pb1 Pb 0.77614 0.55228 0.49332 1.00000
  Pb2 Pb 0.22386 0.44772 0.99332 1.00000
  F1 F 0.38407 0.76814 0.01834 1.00000
  F2 F 0.66561 0.33121 0.87963 1.00000
  F3 F 0.48432 0.96864 0.77203 1.00000
  F4 F 0.26569 0.53138 0.63104 1.00000
  F5 F 0.90691 0.81381 0.56403 1.00000
  F6 F 0.61593 0.23186 0.51834 1.00000
  F7 F 0.33439 0.66879 0.37963 1.00000
  F8 F 0.51568 0.03136 0.27203 1.00000
  F9 F 0.73431 0.46862 0.13104 1.00000
  F10 F 0.09309 0.18619 0.06403 1.00000
Get direct link