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Cd(Pt3Rh)2

Alexandria ALEX

Alex-ID: agm005678830 · Space group: C2/c (#15)

Basic Information

Formula
Cd(Pt3Rh)2
Alex-ID
agm005678830
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
296.82
ų
Cell a
5.1880
Å
Cell b
9.0361
Å
Cell c
9.0361
Å
α angle
45.09
°
β angle
97.74
°
γ angle
97.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(Pt3Rh)2
Cd
2.00 · 11.1%
Pt
12.00 · 66.7%
Rh
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1761
eV/atom
Formation energy
0.0951
eV/atom
Corrected total energy
-102.5982
eV
Raw total energy
-102.5982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0291
eV
DOS at Fermi level
27.6059
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2170_spg15

Decomposition

Pt3Rh2 CdPt3

Computed at

2023-07-09 07:28:17.617153

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: agm005678830).

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 agm005678830
data_agm005678830
_cell_length_a     5.18799
_cell_length_b     9.03606
_cell_length_c     9.03606
_cell_angle_alpha  45.09482
_cell_angle_beta   97.74450
_cell_angle_gamma  97.74451
_cell_volume       296.81601
_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 0.25000 0.14553 0.85447 1.00000
  Cd2 Cd 0.75000 0.85447 0.14553 1.00000
  Pt1 Pt 0.64137 0.56524 0.58552 1.00000
  Pt2 Pt 0.85863 0.41448 0.43476 1.00000
  Pt3 Pt 0.35863 0.43476 0.41448 1.00000
  Pt4 Pt 0.14137 0.58552 0.56524 1.00000
  Pt5 Pt 0.93256 0.95289 0.38334 1.00000
  Pt6 Pt 0.56744 0.61666 0.04711 1.00000
  Pt7 Pt 0.06744 0.04711 0.61666 1.00000
  Pt8 Pt 0.43256 0.38334 0.95289 1.00000
  Pt9 Pt 0.10032 0.73444 0.03846 1.00000
  Pt10 Pt 0.39968 0.96154 0.26556 1.00000
  Pt11 Pt 0.89968 0.26556 0.96154 1.00000
  Pt12 Pt 0.60032 0.03846 0.73444 1.00000
  Rh1 Rh 0.39409 0.80430 0.65607 1.00000
  Rh2 Rh 0.10591 0.34393 0.19570 1.00000
  Rh3 Rh 0.60591 0.19570 0.34393 1.00000
  Rh4 Rh 0.89409 0.65607 0.80430 1.00000
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