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Sc2PtPb2

Alexandria ALEX

Alex-ID: agm002943545 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc2PtPb2
Alex-ID
agm002943545
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
127.88
ų
Cell a
4.0507
Å
Cell b
4.0507
Å
Cell c
8.3032
Å
α angle
75.88
°
β angle
75.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2PtPb2
Pb
2.00 · 40.0%
Sc
2.00 · 40.0%
Pt
1.00 · 20.0%

Energy & Stability

Energy above hull
0.7312
eV/atom
Formation energy
0.0822
eV/atom
Corrected total energy
-25.7570
eV
Raw total energy
-25.7570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0411
eV
DOS at Fermi level
5.1750
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

ScPt Pb ScPb

Computed at

2016-12-09 15:17:38

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: agm002943545).

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 agm002943545
data_agm002943545
_cell_length_a     4.05073
_cell_length_b     4.05073
_cell_length_c     8.30324
_cell_angle_alpha  75.88169
_cell_angle_beta   75.88169
_cell_angle_gamma  90.00000
_cell_volume       127.88020
_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
  Pb1 Pb 0.75000 0.25000 0.50000 1.00000
  Pb2 Pb 0.25000 0.75000 0.50000 1.00000
  Sc1 Sc 0.40825 0.40825 0.18349 1.00000
  Sc2 Sc 0.59175 0.59175 0.81651 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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