Navigation

HEAS Data Platform · Materials Science Database

ScPb2

Alexandria ALEX

Alex-ID: agm005444232 · Space group: Cm (#8)

Basic Information

Formula
ScPb2
Alex-ID
agm005444232
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
161.63
ų
Cell a
6.3284
Å
Cell b
6.3284
Å
Cell c
7.8648
Å
α angle
76.95
°
β angle
76.95
°
γ angle
31.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScPb2
Sc
2.00 · 33.3%
Pb
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1166
eV/atom
Formation energy
-0.1564
eV/atom
Corrected total energy
-28.4349
eV
Raw total energy
-28.4349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
4.7736
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

ScPb Pb

Computed at

2023-03-21 20:48:27.178615

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: agm005444232).

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 agm005444232
data_agm005444232
_cell_length_a     6.32842
_cell_length_b     6.32842
_cell_length_c     7.86483
_cell_angle_alpha  76.95217
_cell_angle_beta   76.95217
_cell_angle_gamma  31.86279
_cell_volume       161.62516
_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
  Sc1 Sc 0.96459 0.96459 0.59029 1.00000
  Sc2 Sc 0.26269 0.26269 0.96416 1.00000
  Pb1 Pb 0.98092 0.98092 0.98401 1.00000
  Pb2 Pb 0.33721 0.33721 0.34704 1.00000
  Pb3 Pb 0.67357 0.67357 0.68463 1.00000
  Pb4 Pb 0.61436 0.61436 0.26320 1.00000
Get direct link