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Sc4Pd15Pb

Alexandria ALEX

Alex-ID: agm057019482 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sc4Pd15Pb
Alex-ID
agm057019482
Elements
3
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
326.96
ų
Cell a
4.0334
Å
Cell b
4.0334
Å
Cell c
20.0976
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Pd15Pb
Sc
4.00 · 20.0%
Pd
15.00 · 75.0%
Pb
1.00 · 5.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7325
eV/atom
Corrected total energy
-121.5770
eV
Raw total energy
-121.5769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
12.5443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C15_7_spg123

Decomposition

Sc4Pd15Pb

Computed at

2024-11-13 14:41:03.659793

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: agm057019482).

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 agm057019482
data_agm057019482
_cell_length_a     4.03344
_cell_length_b     4.03344
_cell_length_c     20.09758
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       326.96046
_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 0.00000 0.00000 0.20432 1.00000
  Sc2 Sc 0.00000 0.00000 0.40161 1.00000
  Sc3 Sc 0.00000 0.00000 0.59839 1.00000
  Sc4 Sc 0.00000 0.00000 0.79568 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.20292 1.00000
  Pd3 Pd 0.50000 0.50000 0.40079 1.00000
  Pd4 Pd 0.50000 0.50000 0.59921 1.00000
  Pd5 Pd 0.50000 0.50000 0.79708 1.00000
  Pd6 Pd 0.50000 0.00000 0.10487 1.00000
  Pd7 Pd 0.50000 0.00000 0.30243 1.00000
  Pd8 Pd 0.50000 0.00000 0.50000 1.00000
  Pd9 Pd 0.50000 0.00000 0.69757 1.00000
  Pd10 Pd 0.50000 0.00000 0.89513 1.00000
  Pd11 Pd 0.00000 0.50000 0.10487 1.00000
  Pd12 Pd 0.00000 0.50000 0.30243 1.00000
  Pd13 Pd 0.00000 0.50000 0.50000 1.00000
  Pd14 Pd 0.00000 0.50000 0.69757 1.00000
  Pd15 Pd 0.00000 0.50000 0.89513 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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