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Pr4TePb3

Alexandria ALEX

Alex-ID: agm006042002 · Space group: Cmmm (#65)

Basic Information

Formula
Pr4TePb3
Alex-ID
agm006042002
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
274.12
ų
Cell a
4.4780
Å
Cell b
8.0222
Å
Cell c
8.0223
Å
α angle
72.02
°
β angle
90.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4TePb3
Pr
4.00 · 50.0%
Pb
3.00 · 37.5%
Te
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0819
eV/atom
Formation energy
-0.7449
eV/atom
Corrected total energy
-39.3620
eV
Raw total energy
-39.3620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
5.2509
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_12_spg65

Decomposition

Pr2TePb Pr3Pb4 Pr4Pb3

Computed at

2023-10-20 03:39:40

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: agm006042002).

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 agm006042002
data_agm006042002
_cell_length_a     4.47800
_cell_length_b     8.02223
_cell_length_c     8.02226
_cell_angle_alpha  72.02462
_cell_angle_beta   90.01208
_cell_angle_gamma  90.01207
_cell_volume       274.12151
_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 0.99996 0.74756 0.75252 1.00000
  Pr2 Pr 0.49999 0.74840 0.24825 1.00000
  Pr3 Pr 0.99996 0.25265 0.24742 1.00000
  Pr4 Pr 0.49993 0.25186 0.75170 1.00000
  Pb1 Pb 0.49996 0.00012 0.49999 1.00000
  Pb2 Pb 0.99995 0.00014 0.99992 1.00000
  Pb3 Pb 0.99996 0.50008 0.50000 1.00000
  Te1 Te 0.49996 0.50011 0.99996 1.00000
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