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CuSiPd5

Alexandria ALEX

Alex-ID: agm003758705 · Space group: C2/c (#15)

Basic Information

Formula
CuSiPd5
Alex-ID
agm003758705
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
220.93
ų
Cell a
7.1091
Å
Cell b
7.1091
Å
Cell c
8.9915
Å
α angle
44.32
°
β angle
44.32
°
γ angle
56.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuSiPd5
Cu
2.00 · 14.3%
Si
2.00 · 14.3%
Pd
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1786
eV/atom
Formation energy
-0.1940
eV/atom
Corrected total energy
-73.8096
eV
Raw total energy
-73.8096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4737
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_406_spg15

Decomposition

Cu2SiPd6 Si2Pd9 SiPd3

Computed at

2022-04-19 20:33:44.277345

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: agm003758705).

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 agm003758705
data_agm003758705
_cell_length_a     7.10912
_cell_length_b     7.10912
_cell_length_c     8.99147
_cell_angle_alpha  44.32075
_cell_angle_beta   44.32075
_cell_angle_gamma  56.24490
_cell_volume       220.93166
_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 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.34628 0.65372 0.25000 1.00000
  Si2 Si 0.65372 0.34628 0.75000 1.00000
  Pd1 Pd 0.75936 0.86042 0.95086 1.00000
  Pd2 Pd 0.16314 0.49938 0.66506 1.00000
  Pd3 Pd 0.86042 0.75936 0.45086 1.00000
  Pd4 Pd 0.69782 0.30218 0.25000 1.00000
  Pd5 Pd 0.50062 0.83686 0.83494 1.00000
  Pd6 Pd 0.49938 0.16314 0.16506 1.00000
  Pd7 Pd 0.30218 0.69782 0.75000 1.00000
  Pd8 Pd 0.13958 0.24064 0.54914 1.00000
  Pd9 Pd 0.83686 0.50062 0.33494 1.00000
  Pd10 Pd 0.24064 0.13958 0.04914 1.00000
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