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Pr4TlPb3

Alexandria ALEX

Alex-ID: agm047468091 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Pr4TlPb3
Alex-ID
agm047468091
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
259.57
ų
Cell a
4.5358
Å
Cell b
4.7492
Å
Cell c
12.0501
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4TlPb3
Pr
4.00 · 50.0%
Tl
1.00 · 12.5%
Pb
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-0.5265
eV/atom
Corrected total energy
-36.8389
eV
Raw total energy
-36.8389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8919
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_419_spg25

Decomposition

Pr4Pb3 Pr3Tl5 Pr3Pb4

Computed at

2025-01-21 19:15:42

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: agm047468091).

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 agm047468091
data_agm047468091
_cell_length_a     4.53579
_cell_length_b     4.74920
_cell_length_c     12.05006
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       259.57451
_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 0.00000 0.63551 1.00000
  Pr2 Pr 0.50000 0.50000 0.13406 1.00000
  Pr3 Pr 0.00000 0.50000 0.86676 1.00000
  Pr4 Pr 0.00000 0.00000 0.36628 1.00000
  Tl1 Tl 0.50000 0.00000 0.90801 1.00000
  Pb1 Pb 0.50000 0.50000 0.40529 1.00000
  Pb2 Pb 0.00000 0.50000 0.59496 1.00000
  Pb3 Pb 0.00000 0.00000 0.08913 1.00000
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