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Sc(CuPd)3

Alexandria ALEX

Alex-ID: agm005991538 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Sc(CuPd)3
Alex-ID
agm005991538
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
217.08
ų
Cell a
6.0945
Å
Cell b
6.0945
Å
Cell c
5.8509
Å
α angle
90.00
°
β angle
90.00
°
γ angle
92.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(CuPd)3
Sc
2.00 · 14.3%
Cu
6.00 · 42.9%
Pd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2077
eV/atom
Formation energy
-0.2703
eV/atom
Corrected total energy
-72.5636
eV
Raw total energy
-72.5636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
5.3773
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Cu2Pd Sc2CuPd5 Cu

Computed at

2023-08-07 21:04:23.480736

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: agm005991538).

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 agm005991538
data_agm005991538
_cell_length_a     6.09453
_cell_length_b     6.09453
_cell_length_c     5.85091
_cell_angle_alpha  89.99697
_cell_angle_beta   89.99697
_cell_angle_gamma  92.72215
_cell_volume       217.07698
_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 0.27514 0.27514 0.99982 1.00000
  Sc2 Sc 0.72486 0.72486 0.00018 1.00000
  Cu1 Cu 0.29120 0.29120 0.50008 1.00000
  Cu2 Cu 0.28690 0.71310 0.50000 1.00000
  Cu3 Cu 0.71310 0.28690 0.50000 1.00000
  Cu4 Cu 0.24475 0.75525 0.00000 1.00000
  Cu5 Cu 0.75525 0.24475 0.00000 1.00000
  Cu6 Cu 0.70880 0.70880 0.49992 1.00000
  Pd1 Pd 0.99996 0.99996 0.73356 1.00000
  Pd2 Pd 0.49994 0.00009 0.25884 1.00000
  Pd3 Pd 0.00009 0.49994 0.25884 1.00000
  Pd4 Pd 0.50006 0.99991 0.74116 1.00000
  Pd5 Pd 0.99991 0.50006 0.74116 1.00000
  Pd6 Pd 0.00004 0.00004 0.26644 1.00000
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