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Cd6Ag5Pd

Alexandria ALEX

Alex-ID: agm003676077 · Space group: Cmmm (#65)

Basic Information

Formula
Cd6Ag5Pd
Alex-ID
agm003676077
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
228.67
ų
Cell a
8.4101
Å
Cell b
4.6496
Å
Cell c
7.3744
Å
α angle
71.62
°
β angle
80.03
°
γ angle
56.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd6Ag5Pd
Cd
6.00 · 50.0%
Ag
5.00 · 41.7%
Pd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-0.1043
eV/atom
Corrected total energy
-26.2420
eV
Raw total energy
-26.2420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8433
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Cd2Pd Cd9Pd2 CdAg3

Computed at

2022-04-10 01:25:47.749036

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: agm003676077).

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 agm003676077
data_agm003676077
_cell_length_a     8.41014
_cell_length_b     4.64965
_cell_length_c     7.37443
_cell_angle_alpha  71.62382
_cell_angle_beta   80.02627
_cell_angle_gamma  56.67504
_cell_volume       228.66693
_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
  Cd1 Cd 0.75321 0.08492 0.32396 1.00000
  Cd2 Cd 0.24679 0.59112 0.32396 1.00000
  Cd3 Cd 0.24150 0.25828 1.00000 1.00000
  Cd4 Cd 0.75850 0.74172 0.00000 1.00000
  Cd5 Cd 0.75321 0.40888 0.67604 1.00000
  Cd6 Cd 0.24679 0.91508 0.67604 1.00000
  Ag1 Ag 0.50000 0.16992 0.66016 1.00000
  Ag2 Ag 1.00000 0.32971 0.34058 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Ag4 Ag 0.00000 0.67029 0.65942 1.00000
  Ag5 Ag 0.50000 0.83008 0.33984 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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