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Cd2Ag2Pd

Alexandria ALEX

Alex-ID: agm003387828 · Space group: C2/m (#12)

Basic Information

Formula
Cd2Ag2Pd
Alex-ID
agm003387828
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
186.93
ų
Cell a
4.9701
Å
Cell b
5.8956
Å
Cell c
8.3480
Å
α angle
124.90
°
β angle
107.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Ag2Pd
Cd
4.00 · 40.0%
Ag
4.00 · 40.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1077
eV/atom
Formation energy
-0.0839
eV/atom
Corrected total energy
-26.3236
eV
Raw total energy
-26.3236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
2.3755
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1265_spg15

Decomposition

Cd2Pd CdAg3 CdPd

Computed at

2022-02-11 16:56:51.621030

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: agm003387828).

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 agm003387828
data_agm003387828
_cell_length_a     4.97012
_cell_length_b     5.89560
_cell_length_c     8.34804
_cell_angle_alpha  124.90412
_cell_angle_beta   107.31841
_cell_angle_gamma  90.00000
_cell_volume       186.92755
_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 0.19113 0.83112 0.37950 1.00000
  Cd2 Cd 0.18837 0.33112 0.37950 1.00000
  Cd3 Cd 0.80887 0.16888 0.62050 1.00000
  Cd4 Cd 0.81163 0.66888 0.62050 1.00000
  Ag1 Ag 0.60000 0.53634 0.19557 1.00000
  Ag2 Ag 0.40443 0.96366 0.80443 1.00000
  Ag3 Ag 0.40000 0.46366 0.80443 1.00000
  Ag4 Ag 0.59557 0.03634 0.19557 1.00000
  Pd1 Pd 0.99763 0.75000 0.00000 1.00000
  Pd2 Pd 0.00237 0.25000 1.00000 1.00000
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