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Pr2CdPb4

Alexandria ALEX

Alex-ID: agm005991765 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Pr2CdPb4
Alex-ID
agm005991765
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
219.90
ų
Cell a
4.8474
Å
Cell b
6.7382
Å
Cell c
6.7382
Å
α angle
92.40
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2CdPb4
Pr
2.00 · 28.6%
Pb
4.00 · 57.1%
Cd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0828
eV/atom
Formation energy
-0.3531
eV/atom
Corrected total energy
-27.7962
eV
Raw total energy
-27.7962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
3.1092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2492_spg65

Decomposition

Pr2(CdPb)3 Pr2CdPb5 Pr3Pb4

Computed at

2023-09-06 15:02:38

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: agm005991765).

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 agm005991765
data_agm005991765
_cell_length_a     4.84741
_cell_length_b     6.73824
_cell_length_c     6.73824
_cell_angle_alpha  92.40133
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.89821
_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 0.00000 0.75225 0.24775 1.00000
  Pr2 Pr 0.00000 0.24775 0.75225 1.00000
  Pb1 Pb 0.00000 0.75532 0.75532 1.00000
  Pb2 Pb 0.00000 0.24468 0.24468 1.00000
  Pb3 Pb 0.50000 0.00000 0.50000 1.00000
  Pb4 Pb 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
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