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Sc2Cu4Pd3

Alexandria ALEX

Alex-ID: agm005654311 · Space group: C2/m (#12)

Basic Information

Formula
Sc2Cu4Pd3
Alex-ID
agm005654311
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
134.72
ų
Cell a
3.8752
Å
Cell b
4.9031
Å
Cell c
8.0969
Å
α angle
74.70
°
β angle
76.15
°
γ angle
66.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Cu4Pd3
Sc
2.00 · 22.2%
Cu
4.00 · 44.4%
Pd
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0664
eV/atom
Formation energy
-0.4379
eV/atom
Corrected total energy
-48.8222
eV
Raw total energy
-48.8222
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0340
eV
DOS at Fermi level
4.7190
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1067_spg12

Decomposition

Sc3Pd4 Sc2CuPd5 Cu

Computed at

2023-06-28 03:37:37.642195

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: agm005654311).

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 agm005654311
data_agm005654311
_cell_length_a     3.87521
_cell_length_b     4.90309
_cell_length_c     8.09691
_cell_angle_alpha  74.69940
_cell_angle_beta   76.15468
_cell_angle_gamma  66.72281
_cell_volume       134.72152
_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 0.33349 0.10589 0.22713 1.00000
  Sc2 Sc 0.66651 0.89411 0.77287 1.00000
  Cu1 Cu 0.66830 0.55666 0.10673 1.00000
  Cu2 Cu 0.99510 0.34306 0.66675 1.00000
  Cu3 Cu 0.00490 0.65694 0.33325 1.00000
  Cu4 Cu 0.33170 0.44334 0.89327 1.00000
  Pd1 Pd 0.33774 0.76384 0.56068 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pd3 Pd 0.66226 0.23616 0.43932 1.00000
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