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Pr5Co3Pb

Alexandria ALEX

Alex-ID: agm072764232 · Space group: P6/mmm (#191)

Basic Information

Formula
Pr5Co3Pb
Alex-ID
agm072764232
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
232.04
ų
Cell a
5.8581
Å
Cell b
5.8581
Å
Cell c
7.8076
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Co3Pb
Pr
5.00 · 55.6%
Co
3.00 · 33.3%
Pb
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1333
eV/atom
Formation energy
-0.0763
eV/atom
Corrected total energy
-49.6857
eV
Raw total energy
-49.6857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.7080
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB3C5_1256_spg191

Decomposition

Pr5CoPb2 PrCo

Computed at

2024-09-24 02:23:47.149328

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: agm072764232).

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 agm072764232
data_agm072764232
_cell_length_a     5.85807
_cell_length_b     5.85807
_cell_length_c     7.80761
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       232.03768
_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 0.00000 0.50000 1.00000
  Pr2 Pr 0.66667 0.33333 0.77726 1.00000
  Pr3 Pr 0.33333 0.66667 0.22274 1.00000
  Pr4 Pr 0.33333 0.66667 0.77726 1.00000
  Pr5 Pr 0.66667 0.33333 0.22274 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Co3 Co 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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