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Sc5Cu2Pd5

Alexandria ALEX

Alex-ID: agm005656074 · Space group: R-3m (#166)

Basic Information

Formula
Sc5Cu2Pd5
Alex-ID
agm005656074
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
210.58
ų
Cell a
4.5226
Å
Cell b
4.5226
Å
Cell c
12.1700
Å
α angle
79.29
°
β angle
79.29
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5Cu2Pd5
Sc
5.00 · 41.7%
Cu
2.00 · 16.7%
Pd
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1323
eV/atom
Formation energy
-0.6090
eV/atom
Corrected total energy
-73.2499
eV
Raw total energy
-73.2499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7444
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_60_spg166

Decomposition

Sc11Pd13 Sc2Cu7 ScPd

Computed at

2023-06-20 17:08:41.160961

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: agm005656074).

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 agm005656074
data_agm005656074
_cell_length_a     4.52265
_cell_length_b     4.52264
_cell_length_c     12.17003
_cell_angle_alpha  79.29349
_cell_angle_beta   79.29349
_cell_angle_gamma  60.00714
_cell_volume       210.57538
_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 0.85886 0.85886 0.42345 1.00000
  Sc2 Sc 0.40285 0.40285 0.79128 1.00000
  Sc3 Sc 0.59715 0.59715 0.20872 1.00000
  Sc4 Sc 0.14114 0.14114 0.57655 1.00000
  Sc5 Sc 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.07025 0.07025 0.78901 1.00000
  Cu2 Cu 0.92975 0.92975 0.21099 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.30543 0.30543 0.08389 1.00000
  Pd3 Pd 0.22381 0.22381 0.32873 1.00000
  Pd4 Pd 0.77619 0.77619 0.67127 1.00000
  Pd5 Pd 0.69457 0.69457 0.91611 1.00000
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