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Pr5Tl3Pb

Alexandria ALEX

Alex-ID: agm003565701 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Pr5Tl3Pb
Alex-ID
agm003565701
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
570.33
ų
Cell a
6.7758
Å
Cell b
9.8586
Å
Cell c
9.8586
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Tl3Pb
Pr
10.00 · 55.6%
Tl
6.00 · 33.3%
Pb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0494
eV/atom
Formation energy
-0.3734
eV/atom
Corrected total energy
-76.1756
eV
Raw total energy
-76.1756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
22.8954
Total magnetisation
0.4633
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

Pr5Tl3 Pr5Pb3 PrTl

Computed at

2022-03-25 04:26:41.443989

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: agm003565701).

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 agm003565701
data_agm003565701
_cell_length_a     6.77582
_cell_length_b     9.85859
_cell_length_c     9.85859
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       570.32523
_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 0.33333 0.66667 1.00000
  Pr2 Pr 0.50000 0.66667 0.33333 1.00000
  Pr3 Pr 0.00000 0.66667 0.33333 1.00000
  Pr4 Pr 0.50000 0.33333 0.66667 1.00000
  Pr5 Pr 0.75000 0.71671 0.00000 1.00000
  Pr6 Pr 0.75000 0.28329 0.28329 1.00000
  Pr7 Pr 0.75000 0.00000 0.71671 1.00000
  Pr8 Pr 0.25000 0.28329 0.00000 1.00000
  Pr9 Pr 0.25000 0.71671 0.71671 1.00000
  Pr10 Pr 0.25000 0.00000 0.28329 1.00000
  Tl1 Tl 0.75000 0.37755 0.00000 1.00000
  Tl2 Tl 0.75000 0.62245 0.62245 1.00000
  Tl3 Tl 0.75000 0.00000 0.37755 1.00000
  Tl4 Tl 0.25000 0.62245 0.00000 1.00000
  Tl5 Tl 0.25000 0.37755 0.37755 1.00000
  Tl6 Tl 0.25000 0.00000 0.62245 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.50000 0.00000 0.00000 1.00000
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