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Cu2Si3Pd7

Alexandria ALEX

Alex-ID: agm025690757 · Space group: P1 (#1)

Basic Information

Formula
Cu2Si3Pd7
Alex-ID
agm025690757
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
176.92
ų
Cell a
4.5702
Å
Cell b
4.6234
Å
Cell c
9.8493
Å
α angle
94.93
°
β angle
95.90
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Si3Pd7
Cu
2.00 · 16.7%
Si
3.00 · 25.0%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1426
eV/atom
Formation energy
-0.3982
eV/atom
Corrected total energy
-65.7173
eV
Raw total energy
-65.7173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0745
eV
DOS at Fermi level
6.0574
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_480_spg2

Decomposition

SiPd3 SiPd2 Cu

Computed at

2025-05-17 12:56:31

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: agm025690757).

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 agm025690757
data_agm025690757
_cell_length_a     4.57023
_cell_length_b     4.62343
_cell_length_c     9.84926
_cell_angle_alpha  94.92974
_cell_angle_beta   95.90186
_cell_angle_gamma  120.03692
_cell_volume       176.91552
_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 0.59763 0.72783 0.59892 1.00000
  Cu2 Cu 0.25605 0.79253 0.27258 1.00000
  Si1 Si 0.78186 0.11689 0.43401 1.00000
  Si2 Si 0.13808 0.99003 0.76977 1.00000
  Si3 Si 0.73750 0.53793 0.09905 1.00000
  Pd1 Pd 0.93447 0.26559 0.93378 1.00000
  Pd2 Pd 0.57663 0.57089 0.85579 1.00000
  Pd3 Pd 0.25478 0.05403 0.53286 1.00000
  Pd4 Pd 0.97300 0.42658 0.66605 1.00000
  Pd5 Pd 0.29096 0.96084 0.01265 1.00000
  Pd6 Pd 0.89512 0.10310 0.20388 1.00000
  Pd7 Pd 0.62689 0.49907 0.33634 1.00000
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