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PrTlPb

Alexandria ALEX

Alex-ID: agm005657294 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
PrTlPb
Alex-ID
agm005657294
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
184.43
ų
Cell a
4.9313
Å
Cell b
6.5723
Å
Cell c
6.2017
Å
α angle
90.00
°
β angle
113.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTlPb
Pr
2.00 · 33.3%
Tl
2.00 · 33.3%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0981
eV/atom
Formation energy
-0.3657
eV/atom
Corrected total energy
-23.9114
eV
Raw total energy
-23.9114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0476
eV
DOS at Fermi level
4.0016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8_spg63

Decomposition

PrTlPb2 Pr3Pb4 PrTl3

Computed at

2023-06-18 06:56:52.241082

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: agm005657294).

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 agm005657294
data_agm005657294
_cell_length_a     4.93128
_cell_length_b     6.57231
_cell_length_c     6.20173
_cell_angle_alpha  90.00000
_cell_angle_beta   113.42654
_cell_angle_gamma  90.00000
_cell_volume       184.42960
_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 0.65282 0.75000 0.80563 1.00000
  Pr2 Pr 0.34718 0.25000 0.19437 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.34643 0.75000 0.19286 1.00000
  Pb2 Pb 0.65357 0.25000 0.80714 1.00000
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