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Cu2SbPd6

Alexandria ALEX

Alex-ID: agm003500214 · Space group: C2/c (#15)

Basic Information

Formula
Cu2SbPd6
Alex-ID
agm003500214
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
287.01
ų
Cell a
5.5539
Å
Cell b
7.4766
Å
Cell c
7.4766
Å
α angle
82.83
°
β angle
74.20
°
γ angle
74.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2SbPd6
Cu
4.00 · 22.2%
Sb
2.00 · 11.1%
Pd
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1036
eV/atom
Formation energy
-0.1295
eV/atom
Corrected total energy
-89.5292
eV
Raw total energy
-89.5292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
10.5182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_930_spg15

Decomposition

Cu7Pd5 Cu5SbPd6 SbPd5

Computed at

2022-02-24 09:40:46.743314

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: agm003500214).

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 agm003500214
data_agm003500214
_cell_length_a     5.55394
_cell_length_b     7.47663
_cell_length_c     7.47663
_cell_angle_alpha  82.83282
_cell_angle_beta   74.19710
_cell_angle_gamma  74.19710
_cell_volume       287.01103
_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
  Cu1 Cu 0.12250 0.65255 0.68942 1.00000
  Cu2 Cu 0.37750 0.31058 0.34745 1.00000
  Cu3 Cu 0.87750 0.34745 0.31058 1.00000
  Cu4 Cu 0.62250 0.68942 0.65255 1.00000
  Sb1 Sb 0.25000 0.14531 0.85469 1.00000
  Sb2 Sb 0.75000 0.85469 0.14531 1.00000
  Pd1 Pd 0.48544 0.64137 0.35818 1.00000
  Pd2 Pd 0.01456 0.64182 0.35863 1.00000
  Pd3 Pd 0.51456 0.35863 0.64182 1.00000
  Pd4 Pd 0.98544 0.35818 0.64137 1.00000
  Pd5 Pd 0.75871 0.02935 0.42751 1.00000
  Pd6 Pd 0.74129 0.57249 0.97065 1.00000
  Pd7 Pd 0.24129 0.97065 0.57249 1.00000
  Pd8 Pd 0.25871 0.42751 0.02935 1.00000
  Pd9 Pd 0.24292 0.79377 0.95669 1.00000
  Pd10 Pd 0.25708 0.04331 0.20623 1.00000
  Pd11 Pd 0.75708 0.20623 0.04331 1.00000
  Pd12 Pd 0.74292 0.95669 0.79377 1.00000
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