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Cd5(BiPd)2

Alexandria ALEX

Alex-ID: agm009861338 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Cd5(BiPd)2
Alex-ID
agm009861338
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
424.17
ų
Cell a
9.3887
Å
Cell b
9.3887
Å
Cell c
6.9930
Å
α angle
90.00
°
β angle
90.00
°
γ angle
136.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd5(BiPd)2
Cd
10.00 · 55.6%
Bi
4.00 · 22.2%
Pd
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0900
eV/atom
Formation energy
-0.1227
eV/atom
Corrected total energy
-47.7385
eV
Raw total energy
-47.7385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0564
eV
DOS at Fermi level
9.5218
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_258_spg64

Decomposition

Bi2Pd Cd9Pd2 Bi

Computed at

2024-03-17 21:41:05.863878

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: agm009861338).

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 agm009861338
data_agm009861338
_cell_length_a     9.38871
_cell_length_b     9.38871
_cell_length_c     6.99297
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  136.51787
_cell_volume       424.17246
_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 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  Cd3 Cd 0.27558 0.04703 0.15844 1.00000
  Cd4 Cd 0.95297 0.72442 0.84156 1.00000
  Cd5 Cd 0.45297 0.22442 0.65844 1.00000
  Cd6 Cd 0.77558 0.54703 0.34156 1.00000
  Cd7 Cd 0.72442 0.95297 0.84156 1.00000
  Cd8 Cd 0.04703 0.27558 0.15844 1.00000
  Cd9 Cd 0.54703 0.77558 0.34156 1.00000
  Cd10 Cd 0.22442 0.45297 0.65844 1.00000
  Bi1 Bi 0.72605 0.27395 0.00000 1.00000
  Bi2 Bi 0.22605 0.77395 0.50000 1.00000
  Bi3 Bi 0.27395 0.72605 0.00000 1.00000
  Bi4 Bi 0.77395 0.22605 0.50000 1.00000
  Pd1 Pd 0.36119 0.36119 0.36036 1.00000
  Pd2 Pd 0.63881 0.63881 0.63964 1.00000
  Pd3 Pd 0.13881 0.13881 0.86036 1.00000
  Pd4 Pd 0.86119 0.86119 0.13964 1.00000
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