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CdBiPd2

Alexandria ALEX

Alex-ID: agm005642175 · Space group: Cmcm (#63)

Basic Information

Formula
CdBiPd2
Alex-ID
agm005642175
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
158.00
ų
Cell a
3.4433
Å
Cell b
4.5879
Å
Cell c
10.1490
Å
α angle
90.00
°
β angle
99.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdBiPd2
Cd
2.00 · 25.0%
Bi
2.00 · 25.0%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-0.3328
eV/atom
Corrected total energy
-33.0432
eV
Raw total energy
-33.0432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0124
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3898_spg63

Decomposition

BiPd CdPd

Computed at

2023-07-13 06:25:39.556033

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: agm005642175).

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 agm005642175
data_agm005642175
_cell_length_a     3.44329
_cell_length_b     4.58791
_cell_length_c     10.14896
_cell_angle_alpha  89.99919
_cell_angle_beta   99.76928
_cell_angle_gamma  90.00002
_cell_volume       158.00321
_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 0.54961 0.25000 0.09862 1.00000
  Cd2 Cd 0.45039 0.74999 0.90138 1.00000
  Bi1 Bi 0.31133 0.24999 0.62127 1.00000
  Bi2 Bi 0.68867 0.74999 0.37873 1.00000
  Pd1 Pd 0.83896 0.74998 0.67808 1.00000
  Pd2 Pd 0.16104 0.25000 0.32192 1.00000
  Pd3 Pd 0.06563 0.75000 0.13172 1.00000
  Pd4 Pd 0.93437 0.24999 0.86828 1.00000
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