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PaTl4F10

Alexandria ALEX

Alex-ID: agm005995965 · Space group: I4/m (#87)

Basic Information

Formula
PaTl4F10
Alex-ID
agm005995965
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
293.50
ų
Cell a
6.2485
Å
Cell b
7.5321
Å
Cell c
7.5321
Å
α angle
80.09
°
β angle
65.49
°
γ angle
65.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaTl4F10
Pa
1.00 · 6.7%
Tl
4.00 · 26.7%
F
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0854
eV/atom
Formation energy
-2.8892
eV/atom
Corrected total energy
-76.5069
eV
Raw total energy
-76.5069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1181
Total magnetisation
0.5624
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Tl3F5 PaTl2F7 PaTl3F8

Computed at

2023-08-08 04:36:23.187960

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: agm005995965).

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 agm005995965
data_agm005995965
_cell_length_a     6.24855
_cell_length_b     7.53210
_cell_length_c     7.53210
_cell_angle_alpha  80.09271
_cell_angle_beta   65.49360
_cell_angle_gamma  65.49361
_cell_volume       293.50318
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.40557 0.78586 0.40301 1.00000
  Tl2 Tl 0.80857 0.59699 0.78586 1.00000
  Tl3 Tl 0.19143 0.40301 0.21414 1.00000
  Tl4 Tl 0.59443 0.21414 0.59699 1.00000
  F1 F 0.25000 0.50000 0.50000 1.00000
  F2 F 0.70624 0.25467 0.92105 1.00000
  F3 F 0.03909 0.07895 0.25467 1.00000
  F4 F 0.37271 0.92105 0.74533 1.00000
  F5 F 0.88195 0.74533 0.07895 1.00000
  F6 F 0.29376 0.74533 0.07895 1.00000
  F7 F 0.75000 0.50000 0.50000 1.00000
  F8 F 0.11805 0.25467 0.92105 1.00000
  F9 F 0.62729 0.07895 0.25467 1.00000
  F10 F 0.96091 0.92105 0.74533 1.00000
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