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HEAS Data Platform · Materials Science Database

Pm5ScPb5

Alexandria ALEX

Alex-ID: agm003673904 · Space group: C2/m (#12)

Basic Information

Formula
Pm5ScPb5
Alex-ID
agm003673904
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
358.39
ų
Cell a
6.1552
Å
Cell b
8.8330
Å
Cell c
7.3087
Å
α angle
104.79
°
β angle
90.00
°
γ angle
110.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5ScPb5
Pm
5.00 · 45.5%
Sc
1.00 · 9.1%
Pb
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2604
eV/atom
Formation energy
-0.3050
eV/atom
Corrected total energy
-51.9813
eV
Raw total energy
-51.9813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0513
eV
DOS at Fermi level
8.1157
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_33_spg71

Decomposition

Pm5Pb4 Pm2Sc3Pb4 PmPb2

Computed at

2022-04-09 17:07:42.983151

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: agm003673904).

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 agm003673904
data_agm003673904
_cell_length_a     6.15524
_cell_length_b     8.83300
_cell_length_c     7.30871
_cell_angle_alpha  104.79184
_cell_angle_beta   90.00000
_cell_angle_gamma  110.39090
_cell_volume       358.38611
_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
  Pm1 Pm 0.67909 0.35817 0.28894 1.00000
  Pm2 Pm 0.65473 0.30947 0.77802 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Pm4 Pm 0.34527 0.69053 0.22198 1.00000
  Pm5 Pm 0.32091 0.64183 0.71106 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.83786 0.67571 0.10143 1.00000
  Pb2 Pb 0.83945 0.67891 0.64058 1.00000
  Pb3 Pb 0.50000 0.00000 0.00000 1.00000
  Pb4 Pb 0.16055 0.32109 0.35942 1.00000
  Pb5 Pb 0.16214 0.32429 0.89857 1.00000
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