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CuSn5Pd2

Alexandria ALEX

Alex-ID: agm003473262 · Space group: Cmcm (#63)

Basic Information

Formula
CuSn5Pd2
Alex-ID
agm003473262
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
433.08
ų
Cell a
4.8378
Å
Cell b
7.0314
Å
Cell c
13.5590
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuSn5Pd2
Cu
2.00 · 12.5%
Sn
10.00 · 62.5%
Pd
4.00 · 25.0%

Energy & Stability

Energy above hull
0.2192
eV/atom
Formation energy
-0.0729
eV/atom
Corrected total energy
-70.2857
eV
Raw total energy
-70.2857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6985
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_34_spg63

Decomposition

Sn4Pd Sn2Pd Cu

Computed at

2022-02-20 14:39:22.354142

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: agm003473262).

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 agm003473262
data_agm003473262
_cell_length_a     4.83779
_cell_length_b     7.03144
_cell_length_c     13.55902
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.12145
_cell_volume       433.08044
_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 0.77252 0.54504 0.75000 1.00000
  Cu2 Cu 0.22748 0.45496 0.25000 1.00000
  Sn1 Sn 0.93336 0.86673 0.85995 1.00000
  Sn2 Sn 0.93336 0.86673 0.64005 1.00000
  Sn3 Sn 0.29906 0.59812 0.43502 1.00000
  Sn4 Sn 0.29906 0.59812 0.06498 1.00000
  Sn5 Sn 0.82141 0.64281 0.25000 1.00000
  Sn6 Sn 0.17859 0.35719 0.75000 1.00000
  Sn7 Sn 0.70094 0.40188 0.56498 1.00000
  Sn8 Sn 0.70094 0.40188 0.93502 1.00000
  Sn9 Sn 0.06664 0.13327 0.14005 1.00000
  Sn10 Sn 0.06664 0.13327 0.35995 1.00000
  Pd1 Pd 0.89000 0.78000 0.44838 1.00000
  Pd2 Pd 0.89000 0.78000 0.05162 1.00000
  Pd3 Pd 0.11000 0.22000 0.55162 1.00000
  Pd4 Pd 0.11000 0.22000 0.94838 1.00000
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