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Pr4TlPb3

Alexandria ALEX

Alex-ID: agm005998052 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr4TlPb3
Alex-ID
agm005998052
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
247.27
ų
Cell a
5.9287
Å
Cell b
5.9291
Å
Cell c
8.2022
Å
α angle
111.46
°
β angle
111.19
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.0820
eV/atom
Formation energy
-0.4652
eV/atom
Corrected total energy
-36.3488
eV
Raw total energy
-36.3488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4146
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4_366_spg12

Decomposition

Pr4Pb3 Pr3Tl5 Pr3Pb4

Computed at

2023-10-03 19:12:22.581321

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: agm005998052).

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 agm005998052
data_agm005998052
_cell_length_a     5.92868
_cell_length_b     5.92913
_cell_length_c     8.20220
_cell_angle_alpha  111.46291
_cell_angle_beta   111.18670
_cell_angle_gamma  89.99999
_cell_volume       247.26972
_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 0.37308 0.37292 0.74616 1.00000
  Pr2 Pr 0.62692 0.62708 0.25384 1.00000
  Pr3 Pr 0.12691 0.12692 0.25383 1.00000
  Pr4 Pr 0.87309 0.87308 0.74617 1.00000
  Pb1 Pb 0.00000 0.50000 0.00000 1.00000
  Pb2 Pb 0.74702 0.24695 0.49403 1.00000
  Pb3 Pb 0.25298 0.75305 0.50597 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
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