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Cd3GePd6

Alexandria ALEX

Alex-ID: agm003573263 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Cd3GePd6
Alex-ID
agm003573263
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
352.74
ų
Cell a
5.7301
Å
Cell b
8.4904
Å
Cell c
8.4904
Å
α angle
121.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3GePd6
Cd
6.00 · 30.0%
Ge
2.00 · 10.0%
Pd
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1456
eV/atom
Formation energy
-0.2746
eV/atom
Corrected total energy
-82.5828
eV
Raw total energy
-82.5828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0704
eV
DOS at Fermi level
8.2866
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_504_spg36

Decomposition

Cd2Pd3 Ge8Pd21 CdPd

Computed at

2022-03-29 07:56:47.084678

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: agm003573263).

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 agm003573263
data_agm003573263
_cell_length_a     5.73006
_cell_length_b     8.49042
_cell_length_c     8.49042
_cell_angle_alpha  121.35641
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       352.73515
_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 0.52744 0.87742 0.67340 1.00000
  Cd2 Cd 0.02744 0.67340 0.87742 1.00000
  Cd3 Cd 0.28167 0.49379 0.50621 1.00000
  Cd4 Cd 0.78167 0.50621 0.49379 1.00000
  Cd5 Cd 0.02744 0.12258 0.32660 1.00000
  Cd6 Cd 0.52744 0.32660 0.12258 1.00000
  Ge1 Ge 0.99542 0.16714 0.83286 1.00000
  Ge2 Ge 0.49542 0.83286 0.16714 1.00000
  Pd1 Pd 0.03786 0.82812 0.65079 1.00000
  Pd2 Pd 0.53786 0.65079 0.82812 1.00000
  Pd3 Pd 0.28200 0.42477 0.91414 1.00000
  Pd4 Pd 0.78200 0.91414 0.42477 1.00000
  Pd5 Pd 0.28341 0.99620 0.00380 1.00000
  Pd6 Pd 0.73026 0.29613 0.70387 1.00000
  Pd7 Pd 0.23026 0.70387 0.29613 1.00000
  Pd8 Pd 0.78341 0.00380 0.99620 1.00000
  Pd9 Pd 0.28200 0.08586 0.57523 1.00000
  Pd10 Pd 0.78200 0.57523 0.08586 1.00000
  Pd11 Pd 0.03786 0.34921 0.17188 1.00000
  Pd12 Pd 0.53786 0.17188 0.34921 1.00000
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