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Cd3(H2Pt)2

Alexandria ALEX

Alex-ID: agm005673559 · Space group: C2/m (#12)

Basic Information

Formula
Cd3(H2Pt)2
Alex-ID
agm005673559
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.35
ų
Cell a
3.4815
Å
Cell b
5.3867
Å
Cell c
8.9497
Å
α angle
48.20
°
β angle
78.78
°
γ angle
71.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3(H2Pt)2
Cd
3.00 · 33.3%
H
4.00 · 44.4%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0852
eV/atom
Formation energy
-0.1018
eV/atom
Corrected total energy
-28.8222
eV
Raw total energy
-28.8222
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0523
eV
DOS at Fermi level
1.9055
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_450_spg12

Decomposition

CdHPt CdH6Pt Cd2Pt

Computed at

2023-06-27 04:00:58.775828

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: agm005673559).

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 agm005673559
data_agm005673559
_cell_length_a     3.48154
_cell_length_b     5.38674
_cell_length_c     8.94969
_cell_angle_alpha  48.19692
_cell_angle_beta   78.78410
_cell_angle_gamma  71.14597
_cell_volume       118.35234
_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 0.30973 0.69407 0.68647 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Cd3 Cd 0.69027 0.30593 0.31353 1.00000
  H1 H 0.28764 0.28675 0.13797 1.00000
  H2 H 0.71236 0.71325 0.86203 1.00000
  H3 H 0.06108 0.23793 0.63991 1.00000
  H4 H 0.93892 0.76207 0.36009 1.00000
  Pt1 Pt 0.41779 0.85732 0.30709 1.00000
  Pt2 Pt 0.58221 0.14268 0.69291 1.00000
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