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CdGePd

Alexandria ALEX

Alex-ID: agm005694498 · Space group: C2/m (#12)

Basic Information

Formula
CdGePd
Alex-ID
agm005694498
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
122.38
ų
Cell a
3.0624
Å
Cell b
4.7693
Å
Cell c
8.9839
Å
α angle
85.07
°
β angle
80.19
°
γ angle
71.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdGePd
Cd
2.00 · 33.3%
Ge
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1253
eV/atom
Formation energy
-0.1916
eV/atom
Corrected total energy
-22.6172
eV
Raw total energy
-22.6172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0328
eV
DOS at Fermi level
1.8651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9635_spg12

Decomposition

GePd Cd9Pd2 Ge

Computed at

2023-06-17 11:55:37.570879

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: agm005694498).

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 agm005694498
data_agm005694498
_cell_length_a     3.06240
_cell_length_b     4.76934
_cell_length_c     8.98385
_cell_angle_alpha  85.07358
_cell_angle_beta   80.18663
_cell_angle_gamma  71.27350
_cell_volume       122.38231
_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 0.82215 0.26019 0.09551 1.00000
  Cd2 Cd 0.17785 0.73981 0.90449 1.00000
  Ge1 Ge 0.40908 0.79299 0.38885 1.00000
  Ge2 Ge 0.59092 0.20701 0.61115 1.00000
  Pd1 Pd 0.85333 0.65210 0.64124 1.00000
  Pd2 Pd 0.14667 0.34790 0.35876 1.00000
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