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PmScPb2

Alexandria ALEX

Alex-ID: agm005805047 · Space group: P2_1/m (#11)

Basic Information

Formula
PmScPb2
Alex-ID
agm005805047
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
228.10
ų
Cell a
4.6568
Å
Cell b
6.4172
Å
Cell c
8.3736
Å
α angle
114.28
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmScPb2
Pm
2.00 · 25.0%
Sc
2.00 · 25.0%
Pb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0834
eV/atom
Formation energy
-0.4422
eV/atom
Corrected total energy
-40.5353
eV
Raw total energy
-40.5353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
5.2785
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_961_spg11

Decomposition

Pm2Sc3Pb4 PmPb2

Computed at

2023-07-13 11:22:18.060466

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: agm005805047).

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 agm005805047
data_agm005805047
_cell_length_a     4.65682
_cell_length_b     6.41715
_cell_length_c     8.37362
_cell_angle_alpha  114.27984
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.09961
_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 0.25000 0.30880 0.11086 1.00000
  Pm2 Pm 0.75000 0.69120 0.88914 1.00000
  Sc1 Sc 0.75000 0.80113 0.39994 1.00000
  Sc2 Sc 0.25000 0.19887 0.60006 1.00000
  Pb1 Pb 0.25000 0.84013 0.17888 1.00000
  Pb2 Pb 0.75000 0.15987 0.82112 1.00000
  Pb3 Pb 0.75000 0.30228 0.39187 1.00000
  Pb4 Pb 0.25000 0.69772 0.60813 1.00000
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