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Sc2PtPb

Alexandria ALEX

Alex-ID: agm068075403 · Space group: C2/m (#12)

Basic Information

Formula
Sc2PtPb
Alex-ID
agm068075403
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.35
ų
Cell a
7.1024
Å
Cell b
7.1024
Å
Cell c
7.2796
Å
α angle
88.04
°
β angle
91.96
°
γ angle
151.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2PtPb
Sc
4.00 · 50.0%
Pt
2.00 · 25.0%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-0.8017
eV/atom
Corrected total energy
-51.3327
eV
Raw total energy
-51.3327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
5.2186
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_381_spg2

Decomposition

ScPt ScPb

Computed at

2024-12-29 22:47:01

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: agm068075403).

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 agm068075403
data_agm068075403
_cell_length_a     7.10243
_cell_length_b     7.10243
_cell_length_c     7.27963
_cell_angle_alpha  88.04000
_cell_angle_beta   91.96000
_cell_angle_gamma  151.10200
_cell_volume       177.34797
_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 0.23851 0.76149 0.18621 1.00000
  Sc2 Sc 0.76149 0.23851 0.81379 1.00000
  Sc3 Sc 0.03158 0.96842 0.78344 1.00000
  Sc4 Sc 0.96842 0.03158 0.21656 1.00000
  Pt1 Pt 0.60507 0.39493 0.04599 1.00000
  Pt2 Pt 0.39493 0.60507 0.95401 1.00000
  Pb1 Pb 0.62198 0.37802 0.46983 1.00000
  Pb2 Pb 0.37802 0.62198 0.53017 1.00000
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