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PmPr5Pb6

Alexandria ALEX

Alex-ID: agm006116860 · Space group: P2/m (#10)

Basic Information

Formula
PmPr5Pb6
Alex-ID
agm006116860
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
366.58
ų
Cell a
5.8967
Å
Cell b
7.2772
Å
Cell c
9.9869
Å
α angle
90.00
°
β angle
58.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr5Pb6
Pr
5.00 · 41.7%
Pb
6.00 · 50.0%
Pm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0790
eV/atom
Formation energy
-0.5178
eV/atom
Corrected total energy
-57.1335
eV
Raw total energy
-57.1335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
10.3177
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_74_spg10

Decomposition

Pr4Pb3 Pr3Pb4 Pm3(PrPb2)2

Computed at

2023-09-18 07:42:40.725362

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: agm006116860).

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 agm006116860
data_agm006116860
_cell_length_a     5.89666
_cell_length_b     7.27723
_cell_length_c     9.98690
_cell_angle_alpha  90.00100
_cell_angle_beta   58.80383
_cell_angle_gamma  89.99840
_cell_volume       366.58202
_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 0.66605 0.50000 0.66564 1.00000
  Pr2 Pr 0.33546 0.00001 0.33392 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Pr4 Pr 0.66454 0.99999 0.66608 1.00000
  Pr5 Pr 0.33395 0.50000 0.33436 1.00000
  Pb1 Pb 0.83730 0.75137 0.33091 1.00000
  Pb2 Pb 0.83728 0.24863 0.33092 1.00000
  Pb3 Pb 0.50002 0.24776 0.99999 1.00000
  Pb4 Pb 0.49998 0.75224 0.00001 1.00000
  Pb5 Pb 0.16272 0.75137 0.66908 1.00000
  Pb6 Pb 0.16270 0.24863 0.66909 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
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