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Sc5Al2Pb

Alexandria ALEX

Alex-ID: agm005932151 · Space group: I4/mcm (#140)

Basic Information

Formula
Sc5Al2Pb
Alex-ID
agm005932151
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
358.28
ų
Cell a
7.6659
Å
Cell b
7.6659
Å
Cell c
8.1579
Å
α angle
118.02
°
β angle
118.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5Al2Pb
Sc
10.00 · 62.5%
Al
4.00 · 25.0%
Pb
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
-0.3785
eV/atom
Corrected total energy
-91.7699
eV
Raw total energy
-91.7699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8894
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

Sc2Al ScAl Sc5Pb3

Computed at

2023-09-06 08:34:55

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: agm005932151).

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 agm005932151
data_agm005932151
_cell_length_a     7.66593
_cell_length_b     7.66593
_cell_length_c     8.15794
_cell_angle_alpha  118.02422
_cell_angle_beta   118.02423
_cell_angle_gamma  90.00000
_cell_volume       358.27672
_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 0.50758 0.69661 0.70418 1.00000
  Sc2 Sc 0.80339 0.99242 0.29582 1.00000
  Sc3 Sc 0.00000 0.00000 0.00000 1.00000
  Sc4 Sc 0.50000 0.50000 0.00000 1.00000
  Sc5 Sc 0.19661 0.00758 0.70418 1.00000
  Sc6 Sc 0.69661 0.19661 0.70418 1.00000
  Sc7 Sc 0.00758 0.50758 0.70418 1.00000
  Sc8 Sc 0.30339 0.80339 0.29582 1.00000
  Sc9 Sc 0.99242 0.49242 0.29582 1.00000
  Sc10 Sc 0.49242 0.30339 0.29582 1.00000
  Al1 Al 0.13796 0.36204 1.00000 1.00000
  Al2 Al 0.63796 0.13796 1.00000 1.00000
  Al3 Al 0.36204 0.86204 0.00000 1.00000
  Al4 Al 0.86204 0.63796 0.00000 1.00000
  Pb1 Pb 0.75000 0.75000 0.50000 1.00000
  Pb2 Pb 0.25000 0.25000 0.50000 1.00000
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