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Pr5Sc2Pb5

Alexandria ALEX

Alex-ID: agm003374463 · Space group: C2/m (#12)

Basic Information

Formula
Pr5Sc2Pb5
Alex-ID
agm003374463
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
379.28
ų
Cell a
4.8892
Å
Cell b
6.8581
Å
Cell c
13.5227
Å
α angle
114.59
°
β angle
90.00
°
γ angle
110.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Sc2Pb5
Pr
5.00 · 41.7%
Sc
2.00 · 16.7%
Pb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1816
eV/atom
Formation energy
-0.3734
eV/atom
Corrected total energy
-59.6057
eV
Raw total energy
-59.6057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_20_spg12

Decomposition

Pr2Sc3Pb4 Pr4Pb3 PrScPb

Computed at

2022-02-08 22:52:11.487282

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: agm003374463).

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 agm003374463
data_agm003374463
_cell_length_a     4.88916
_cell_length_b     6.85806
_cell_length_c     13.52274
_cell_angle_alpha  114.59424
_cell_angle_beta   90.00000
_cell_angle_gamma  110.88256
_cell_volume       379.28408
_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 0.50000 0.00000 0.50000 1.00000
  Pr2 Pr 0.66299 0.32597 0.02026 1.00000
  Pr3 Pr 0.69200 0.38400 0.29816 1.00000
  Pr4 Pr 0.30800 0.61600 0.70184 1.00000
  Pr5 Pr 0.33701 0.67403 0.97974 1.00000
  Sc1 Sc 0.04474 0.08949 0.79269 1.00000
  Sc2 Sc 0.95526 0.91051 0.20731 1.00000
  Pb1 Pb 0.13762 0.27525 0.43588 1.00000
  Pb2 Pb 0.67328 0.34656 0.77918 1.00000
  Pb3 Pb 0.32672 0.65344 0.22082 1.00000
  Pb4 Pb 0.86238 0.72475 0.56412 1.00000
  Pb5 Pb 0.00000 0.00000 0.00000 1.00000
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