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Cd7Pd5

Alexandria ALEX

Alex-ID: agm003293178 · Space group: C2/m (#12)

Basic Information

Formula
Cd7Pd5
Alex-ID
agm003293178
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.43
ų
Cell a
2.9959
Å
Cell b
6.5976
Å
Cell c
12.0396
Å
α angle
95.96
°
β angle
90.00
°
γ angle
103.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd7Pd5
Cd
7.00 · 58.3%
Pd
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0920
eV/atom
Formation energy
-0.2576
eV/atom
Corrected total energy
-35.5208
eV
Raw total energy
-35.5208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0856
eV
DOS at Fermi level
4.4500
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_89_spg12

Decomposition

Cd2Pd CdPd

Computed at

2022-01-17 05:17:16.002346

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: agm003293178).

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 agm003293178
data_agm003293178
_cell_length_a     2.99589
_cell_length_b     6.59757
_cell_length_c     12.03964
_cell_angle_alpha  95.96311
_cell_angle_beta   90.00000
_cell_angle_gamma  103.12317
_cell_volume       230.43352
_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 0.19843 0.39686 0.67830 1.00000
  Cd2 Cd 0.80157 0.60314 0.32170 1.00000
  Cd3 Cd 0.03610 0.07220 0.24661 1.00000
  Cd4 Cd 0.96390 0.92780 0.75339 1.00000
  Cd5 Cd 0.67940 0.35880 0.08826 1.00000
  Cd6 Cd 0.50000 0.00000 0.50000 1.00000
  Cd7 Cd 0.32060 0.64120 0.91174 1.00000
  Pd1 Pd 0.16654 0.33309 0.44238 1.00000
  Pd2 Pd 0.83346 0.66691 0.55762 1.00000
  Pd3 Pd 0.36723 0.73445 0.14283 1.00000
  Pd4 Pd 0.63277 0.26555 0.85717 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
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