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Cu2SnH6Pd

Alexandria ALEX

Alex-ID: agm007707235 · Space group: C2/c (#15)

Basic Information

Formula
Cu2SnH6Pd
Alex-ID
agm007707235
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
193.40
ų
Cell a
6.9947
Å
Cell b
6.9947
Å
Cell c
4.4884
Å
α angle
75.79
°
β angle
75.79
°
γ angle
67.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2SnH6Pd
Cu
4.00 · 20.0%
Sn
2.00 · 10.0%
H
12.00 · 60.0%
Pd
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2273
eV/atom
Formation energy
0.1032
eV/atom
Corrected total energy
-71.8444
eV
Raw total energy
-71.8444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1115
eV
DOS at Fermi level
3.0927
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_795_spg15

Decomposition

CuH4 Cu SnPd

Computed at

2024-10-15 11:41:32.365351

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: agm007707235).

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 agm007707235
data_agm007707235
_cell_length_a     6.99468
_cell_length_b     6.99468
_cell_length_c     4.48836
_cell_angle_alpha  75.79057
_cell_angle_beta   75.79057
_cell_angle_gamma  67.16664
_cell_volume       193.40277
_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 0.17109 0.35080 0.41028 1.00000
  Cu2 Cu 0.64920 0.82891 0.08972 1.00000
  Cu3 Cu 0.82891 0.64920 0.58972 1.00000
  Cu4 Cu 0.35080 0.17109 0.91028 1.00000
  Sn1 Sn 0.84767 0.15233 0.25000 1.00000
  Sn2 Sn 0.15233 0.84767 0.75000 1.00000
  H1 H 0.38489 0.90781 0.12105 1.00000
  H2 H 0.09219 0.61511 0.37895 1.00000
  H3 H 0.61511 0.09219 0.87895 1.00000
  H4 H 0.90781 0.38489 0.62105 1.00000
  H5 H 0.11357 0.27051 0.12494 1.00000
  H6 H 0.72949 0.88643 0.37506 1.00000
  H7 H 0.88643 0.72949 0.87506 1.00000
  H8 H 0.27051 0.11357 0.62494 1.00000
  H9 H 0.38729 0.39781 0.07893 1.00000
  H10 H 0.60219 0.61271 0.42107 1.00000
  H11 H 0.61271 0.60219 0.92107 1.00000
  H12 H 0.39781 0.38729 0.57893 1.00000
  Pd1 Pd 0.37573 0.62427 0.25000 1.00000
  Pd2 Pd 0.62427 0.37573 0.75000 1.00000
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