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CdPd14Rh

Alexandria ALEX

Alex-ID: agm005809892 · Space group: Amm2 (#38)

Basic Information

Formula
CdPd14Rh
Alex-ID
agm005809892
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
248.74
ų
Cell a
5.5764
Å
Cell b
5.5764
Å
Cell c
9.1931
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdPd14Rh
Cd
1.00 · 6.3%
Pd
14.00 · 87.5%
Rh
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
-0.0213
eV/atom
Corrected total energy
-81.3159
eV
Raw total energy
-81.3159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
32.5948
Total magnetisation
1.9434
μB

Additional Information

Prototype ID

ABC14_20_spg38

Decomposition

Cd2Pd7 Rh Pd

Computed at

2023-07-19 02:23:11.176686

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: agm005809892).

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 agm005809892
data_agm005809892
_cell_length_a     5.57640
_cell_length_b     5.57640
_cell_length_c     9.19308
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.52896
_cell_volume       248.73758
_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 0.04395 0.95605 0.50000 1.00000
  Pd1 Pd 0.20628 0.79372 0.00000 1.00000
  Pd2 Pd 0.70568 0.29432 0.00000 1.00000
  Pd3 Pd 0.04383 0.45492 0.50000 1.00000
  Pd4 Pd 0.20615 0.29459 0.00000 1.00000
  Pd5 Pd 0.54508 0.95617 0.50000 1.00000
  Pd6 Pd 0.70541 0.79385 0.00000 1.00000
  Pd7 Pd 0.37737 0.12741 0.74974 1.00000
  Pd8 Pd 0.37737 0.12741 0.25026 1.00000
  Pd9 Pd 0.87259 0.62263 0.74974 1.00000
  Pd10 Pd 0.87259 0.62263 0.25026 1.00000
  Pd11 Pd 0.37589 0.62411 0.74766 1.00000
  Pd12 Pd 0.37589 0.62411 0.25234 1.00000
  Pd13 Pd 0.87451 0.12549 0.75250 1.00000
  Pd14 Pd 0.87451 0.12549 0.24750 1.00000
  Rh1 Rh 0.54291 0.45709 0.50000 1.00000
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