Navigation

HEAS Data Platform · Materials Science Database

TlPF4

Alexandria ALEX

Alex-ID: agm005777025 · Space group: P2_1/m (#11)

Basic Information

Formula
TlPF4
Alex-ID
agm005777025
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
232.25
ų
Cell a
4.4316
Å
Cell b
8.9877
Å
Cell c
5.8501
Å
α angle
90.00
°
β angle
90.00
°
γ angle
94.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlPF4
Tl
2.00 · 16.7%
P
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0976
eV/atom
Formation energy
-2.4340
eV/atom
Corrected total energy
-56.1251
eV
Raw total energy
-56.1251
eV

Electronic Structure

Indirect band gap
4.1145
eV
Direct band gap
4.2558
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2952_spg11

Decomposition

TlPF6 P TlF

Computed at

2023-07-28 09:46:20.056470

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: agm005777025).

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 agm005777025
data_agm005777025
_cell_length_a     4.43157
_cell_length_b     8.98772
_cell_length_c     5.85008
_cell_angle_alpha  89.99997
_cell_angle_beta   90.00005
_cell_angle_gamma  94.62385
_cell_volume       232.24872
_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 0.27023 0.66498 0.00000 1.00000
  Tl2 Tl 0.72977 0.83502 0.50000 1.00000
  P1 P 0.97653 0.40662 0.50000 1.00000
  P2 P 0.02347 0.09338 1.00000 1.00000
  F1 F 0.19648 0.26064 1.00000 1.00000
  F2 F 0.77704 0.46631 0.29328 1.00000
  F3 F 0.18452 0.67568 0.50001 1.00000
  F4 F 0.22296 0.03369 0.20672 1.00000
  F5 F 0.22298 0.03369 0.79328 1.00000
  F6 F 0.80352 0.23936 0.50000 1.00000
  F7 F 0.81548 0.82432 0.99999 1.00000
  F8 F 0.77702 0.46631 0.70672 1.00000
Get direct link