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CdH6PtRh

Alexandria ALEX

Alex-ID: agm007663980 · Space group: C2 (#5)

Basic Information

Formula
CdH6PtRh
Alex-ID
agm007663980
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
98.69
ų
Cell a
5.0892
Å
Cell b
5.0892
Å
Cell c
4.8616
Å
α angle
86.06
°
β angle
86.06
°
γ angle
127.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdH6PtRh
Cd
1.00 · 11.1%
H
6.00 · 66.7%
Pt
1.00 · 11.1%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0448
eV/atom
Formation energy
-0.0814
eV/atom
Corrected total energy
-34.5344
eV
Raw total energy
-34.5344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7488
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_728_spg1

Decomposition

CdHPt CdH6Pt H8Rh3

Computed at

2024-02-09 09:36:36

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: agm007663980).

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 agm007663980
data_agm007663980
_cell_length_a     5.08919
_cell_length_b     5.08919
_cell_length_c     4.86159
_cell_angle_alpha  86.05816
_cell_angle_beta   86.05816
_cell_angle_gamma  127.49107
_cell_volume       98.69290
_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 0.98760 0.01240 0.00000 1.00000
  H1 H 0.25049 0.24599 0.42090 1.00000
  H2 H 0.51724 0.09695 0.68184 1.00000
  H3 H 0.08864 0.50276 0.68083 1.00000
  H4 H 0.75401 0.74951 0.57910 1.00000
  H5 H 0.90305 0.48276 0.31816 1.00000
  H6 H 0.49724 0.91136 0.31917 1.00000
  Pt1 Pt 0.15237 0.84763 0.50000 1.00000
  Rh1 Rh 0.84961 0.15039 0.50000 1.00000
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