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Sc3(Cu2Pd)2

Alexandria ALEX

Alex-ID: agm005657935 · Space group: C2/c (#15)

Basic Information

Formula
Sc3(Cu2Pd)2
Alex-ID
agm005657935
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
286.92
ų
Cell a
4.8226
Å
Cell b
7.9635
Å
Cell c
7.9635
Å
α angle
72.11
°
β angle
82.19
°
γ angle
82.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3(Cu2Pd)2
Sc
6.00 · 33.3%
Cu
8.00 · 44.4%
Pd
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0833
eV/atom
Formation energy
-0.3978
eV/atom
Corrected total energy
-99.2001
eV
Raw total energy
-99.2001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
8.1758
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_422_spg15

Decomposition

Sc11Pd13 Sc2Cu7 ScPd

Computed at

2023-06-28 04:59:34.394375

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: agm005657935).

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 agm005657935
data_agm005657935
_cell_length_a     4.82257
_cell_length_b     7.96353
_cell_length_c     7.96353
_cell_angle_alpha  72.11365
_cell_angle_beta   82.19392
_cell_angle_gamma  82.19391
_cell_volume       286.91799
_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 0.08692 0.96317 0.70926 1.00000
  Sc2 Sc 0.41308 0.29074 0.03683 1.00000
  Sc3 Sc 0.91308 0.03683 0.29074 1.00000
  Sc4 Sc 0.58692 0.70926 0.96317 1.00000
  Sc5 Sc 0.25000 0.37831 0.62169 1.00000
  Sc6 Sc 0.75000 0.62169 0.37831 1.00000
  Cu1 Cu 0.53351 0.07153 0.82295 1.00000
  Cu2 Cu 0.96649 0.17705 0.92847 1.00000
  Cu3 Cu 0.46649 0.92847 0.17705 1.00000
  Cu4 Cu 0.03351 0.82295 0.07153 1.00000
  Cu5 Cu 0.63393 0.85528 0.60369 1.00000
  Cu6 Cu 0.86607 0.39631 0.14472 1.00000
  Cu7 Cu 0.36607 0.14472 0.39631 1.00000
  Cu8 Cu 0.13393 0.60369 0.85528 1.00000
  Pd1 Pd 0.19874 0.74409 0.49288 1.00000
  Pd2 Pd 0.30126 0.50712 0.25591 1.00000
  Pd3 Pd 0.80126 0.25591 0.50712 1.00000
  Pd4 Pd 0.69874 0.49288 0.74409 1.00000
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