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Pr6TlPb5

Alexandria ALEX

Alex-ID: agm006111578 · Space group: Cmmm (#65)

Basic Information

Formula
Pr6TlPb5
Alex-ID
agm006111578
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
368.44
ų
Cell a
5.1635
Å
Cell b
9.1783
Å
Cell c
8.1756
Å
α angle
90.00
°
β angle
71.97
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6TlPb5
Pr
6.00 · 50.0%
Pb
5.00 · 41.7%
Tl
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0587
eV/atom
Formation energy
-0.5041
eV/atom
Corrected total energy
-55.6610
eV
Raw total energy
-55.6610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
10.7696
Total magnetisation
0.0064
μB

Additional Information

Prototype ID

AB5C6_51_spg65

Decomposition

Pr4Pb3 Pr3Tl5 Pr3Pb4

Computed at

2023-09-18 04:18:41.954262

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: agm006111578).

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 agm006111578
data_agm006111578
_cell_length_a     5.16351
_cell_length_b     9.17834
_cell_length_c     8.17564
_cell_angle_alpha  89.99773
_cell_angle_beta   71.96999
_cell_angle_gamma  89.99163
_cell_volume       368.43743
_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 0.83338 0.75248 0.33321 1.00000
  Pr2 Pr 0.83338 0.24752 0.33321 1.00000
  Pr3 Pr 0.50000 0.24910 0.00000 1.00000
  Pr4 Pr 0.50000 0.75090 1.00000 1.00000
  Pr5 Pr 0.16662 0.75248 0.66679 1.00000
  Pr6 Pr 0.16662 0.24752 0.66679 1.00000
  Pb1 Pb 0.66734 0.50000 0.66525 1.00000
  Pb2 Pb 0.33570 0.00000 0.32838 1.00000
  Pb3 Pb 0.00000 0.50000 0.00000 1.00000
  Pb4 Pb 0.66430 1.00000 0.67162 1.00000
  Pb5 Pb 0.33266 0.50000 0.33475 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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