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PaTlF6

Alexandria ALEX

Alex-ID: agm015802488 · Space group: P4_2/m (#84)

Basic Information

Formula
PaTlF6
Alex-ID
agm015802488
Elements
3
Sites
16
Space group
P4_2/m (#84)
Crystal system
tetragonal
Volume
337.54
ų
Cell a
5.7948
Å
Cell b
5.7948
Å
Cell c
10.0518
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaTlF6
Pa
2.00 · 12.5%
Tl
2.00 · 12.5%
F
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-3.7154
eV/atom
Corrected total energy
-100.2225
eV
Raw total energy
-100.2225
eV

Electronic Structure

Indirect band gap
3.2566
eV
Direct band gap
3.2566
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_22_spg84

Decomposition

PaTlF6

Computed at

2024-10-03 22:01:34.252881

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: agm015802488).

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 agm015802488
data_agm015802488
_cell_length_a     5.79484
_cell_length_b     5.79484
_cell_length_c     10.05176
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       337.54002
_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 0.50000 0.50000 0.50000 1.00000
  Pa2 Pa 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.75000 1.00000
  Tl2 Tl 0.00000 0.00000 0.25000 1.00000
  F1 F 0.66322 0.70780 0.35490 1.00000
  F2 F 0.33678 0.29220 0.35490 1.00000
  F3 F 0.29220 0.66322 0.85490 1.00000
  F4 F 0.70780 0.33678 0.85490 1.00000
  F5 F 0.33678 0.29220 0.64510 1.00000
  F6 F 0.66322 0.70780 0.64510 1.00000
  F7 F 0.70780 0.33678 0.14510 1.00000
  F8 F 0.29220 0.66322 0.14510 1.00000
  F9 F 0.78475 0.26980 0.50000 1.00000
  F10 F 0.21525 0.73020 0.50000 1.00000
  F11 F 0.73020 0.78475 0.00000 1.00000
  F12 F 0.26980 0.21525 0.00000 1.00000
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