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Pr2Tl5F12

Alexandria ALEX

Alex-ID: agm005687142 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Tl5F12
Alex-ID
agm005687142
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
374.66
ų
Cell a
7.5192
Å
Cell b
8.2783
Å
Cell c
8.2783
Å
α angle
59.07
°
β angle
62.51
°
γ angle
62.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Tl5F12
Pr
2.00 · 10.5%
Tl
5.00 · 26.3%
F
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0802
eV/atom
Formation energy
-2.9788
eV/atom
Corrected total energy
-95.0437
eV
Raw total energy
-95.0437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2592
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_123_spg12

Decomposition

Tl2F3 PrTlF4 TlF

Computed at

2023-06-23 06:29:00.584659

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: agm005687142).

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 agm005687142
data_agm005687142
_cell_length_a     7.51916
_cell_length_b     8.27830
_cell_length_c     8.27830
_cell_angle_alpha  59.07091
_cell_angle_beta   62.50598
_cell_angle_gamma  62.50598
_cell_volume       374.66142
_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
  Pr1 Pr 0.00000 0.75256 0.24744 1.00000
  Pr2 Pr 1.00000 0.24744 0.75256 1.00000
  Tl1 Tl 0.00799 0.27430 0.27430 1.00000
  Tl2 Tl 0.54349 0.30105 0.30105 1.00000
  Tl3 Tl 0.50000 0.00000 0.00000 1.00000
  Tl4 Tl 0.45651 0.69895 0.69895 1.00000
  Tl5 Tl 0.99201 0.72570 0.72570 1.00000
  F1 F 0.20816 0.91712 0.91712 1.00000
  F2 F 0.26313 0.13369 0.49359 1.00000
  F3 F 0.26313 0.49359 0.13369 1.00000
  F4 F 0.84356 0.09180 0.70086 1.00000
  F5 F 0.84356 0.70086 0.09180 1.00000
  F6 F 0.82981 0.49325 0.49325 1.00000
  F7 F 0.17019 0.50675 0.50675 1.00000
  F8 F 0.15644 0.90820 0.29914 1.00000
  F9 F 0.15644 0.29914 0.90820 1.00000
  F10 F 0.73687 0.86631 0.50641 1.00000
  F11 F 0.73687 0.50641 0.86631 1.00000
  F12 F 0.79184 0.08288 0.08288 1.00000
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