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Pr(TlCl3)2

Alexandria ALEX

Alex-ID: agm003501650 · Space group: P-62m (#189)

Basic Information

Formula
Pr(TlCl3)2
Alex-ID
agm003501650
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
239.26
ų
Cell a
4.3539
Å
Cell b
7.9526
Å
Cell c
7.9725
Å
α angle
119.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(TlCl3)2
Pr
1.00 · 11.1%
Tl
2.00 · 22.2%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1135
eV/atom
Formation energy
-1.8153
eV/atom
Corrected total energy
-33.3773
eV
Raw total energy
-33.3773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1781
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_318_spg189

Decomposition

TlCl2 PrTl2Cl5 PrCl3

Computed at

2022-02-24 00:42:01.711547

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: agm003501650).

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 agm003501650
data_agm003501650
_cell_length_a     4.35391
_cell_length_b     7.95260
_cell_length_c     7.97249
_cell_angle_alpha  119.91749
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       239.26199
_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 0.50000 0.99977 0.00000 1.00000
  Tl1 Tl 0.00000 0.33256 0.66673 1.00000
  Tl2 Tl 0.00000 0.66584 0.33327 1.00000
  Cl1 Cl 0.50000 0.61983 0.00000 1.00000
  Cl2 Cl 0.50000 0.38076 0.37967 1.00000
  Cl3 Cl 0.50000 0.00109 0.62033 1.00000
  Cl4 Cl 0.00000 0.24282 1.00000 1.00000
  Cl5 Cl 0.00000 0.75734 0.75731 1.00000
  Cl6 Cl 0.00000 0.00003 0.24269 1.00000
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