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Pr6Tl5Pb

Alexandria ALEX

Alex-ID: agm006111577 · Space group: Immm (#71)

Basic Information

Formula
Pr6Tl5Pb
Alex-ID
agm006111577
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
366.58
ų
Cell a
5.5708
Å
Cell b
9.6519
Å
Cell c
9.6519
Å
α angle
120.02
°
β angle
106.80
°
γ angle
106.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Tl5Pb
Pr
6.00 · 50.0%
Pb
1.00 · 8.3%
Tl
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-0.4138
eV/atom
Corrected total energy
-49.2086
eV
Raw total energy
-49.2086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2203
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Pr4Pb3 Pr3Tl5 PrTl

Computed at

2023-09-03 23:55:45.439344

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: agm006111577).

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 agm006111577
data_agm006111577
_cell_length_a     5.57079
_cell_length_b     9.65187
_cell_length_c     9.65186
_cell_angle_alpha  120.01930
_cell_angle_beta   106.80322
_cell_angle_gamma  106.80322
_cell_volume       366.57859
_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 0.24936 0.08303 0.41577 1.00000
  Pr2 Pr 0.75064 0.58423 0.91697 1.00000
  Pr3 Pr 0.74902 0.24911 0.24911 1.00000
  Pr4 Pr 0.25098 0.75089 0.75089 1.00000
  Pr5 Pr 0.24936 0.41577 0.08303 1.00000
  Pr6 Pr 0.75064 0.91697 0.58423 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.17055 0.82945 1.00000
  Tl2 Tl 0.00000 0.33396 0.66604 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Tl4 Tl 1.00000 0.66604 0.33396 1.00000
  Tl5 Tl 0.50000 0.82945 0.17055 1.00000
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