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Sc3(CuPd2)2

Alexandria ALEX

Alex-ID: agm005686355 · Space group: C2/c (#15)

Basic Information

Formula
Sc3(CuPd2)2
Alex-ID
agm005686355
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
295.79
ų
Cell a
4.8821
Å
Cell b
8.0695
Å
Cell c
8.0695
Å
α angle
70.79
°
β angle
81.99
°
γ angle
81.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3(CuPd2)2
Sc
6.00 · 33.3%
Cu
4.00 · 22.2%
Pd
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0410
eV/atom
Formation energy
-0.6619
eV/atom
Corrected total energy
-108.0855
eV
Raw total energy
-108.0855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0688
eV
DOS at Fermi level
9.2772
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_422_spg15

Decomposition

Sc3Pd4 Cu

Computed at

2023-06-28 04:50:01.960938

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: agm005686355).

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 agm005686355
data_agm005686355
_cell_length_a     4.88215
_cell_length_b     8.06951
_cell_length_c     8.06951
_cell_angle_alpha  70.79048
_cell_angle_beta   81.98518
_cell_angle_gamma  81.98516
_cell_volume       295.78597
_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 0.08488 0.95598 0.70727 1.00000
  Sc2 Sc 0.41512 0.29273 0.04402 1.00000
  Sc3 Sc 0.91512 0.04402 0.29273 1.00000
  Sc4 Sc 0.58488 0.70727 0.95598 1.00000
  Sc5 Sc 0.25000 0.37228 0.62772 1.00000
  Sc6 Sc 0.75000 0.62772 0.37228 1.00000
  Cu1 Cu 0.20162 0.73215 0.48347 1.00000
  Cu2 Cu 0.29838 0.51653 0.26785 1.00000
  Cu3 Cu 0.79838 0.26785 0.51653 1.00000
  Cu4 Cu 0.70162 0.48347 0.73215 1.00000
  Pd1 Pd 0.53466 0.06953 0.81242 1.00000
  Pd2 Pd 0.96534 0.18758 0.93047 1.00000
  Pd3 Pd 0.46534 0.93047 0.18758 1.00000
  Pd4 Pd 0.03466 0.81242 0.06953 1.00000
  Pd5 Pd 0.64272 0.83243 0.59224 1.00000
  Pd6 Pd 0.85728 0.40776 0.16757 1.00000
  Pd7 Pd 0.35728 0.16757 0.40776 1.00000
  Pd8 Pd 0.14272 0.59224 0.83243 1.00000
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