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Cd5H2Pt3

Alexandria ALEX

Alex-ID: agm007266189 · Space group: Cm (#8)

Basic Information

Formula
Cd5H2Pt3
Alex-ID
agm007266189
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
167.50
ų
Cell a
4.5770
Å
Cell b
5.4250
Å
Cell c
7.7783
Å
α angle
104.98
°
β angle
89.95
°
γ angle
115.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd5H2Pt3
Cd
5.00 · 50.0%
H
2.00 · 20.0%
Pt
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0695
eV/atom
Formation energy
-0.1792
eV/atom
Corrected total energy
-31.1535
eV
Raw total energy
-31.1535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0333
eV
DOS at Fermi level
2.3112
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_366_spg8

Decomposition

CdHPt CdH6Pt Cd2Pt

Computed at

2024-03-05 03:05:58.004811

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: agm007266189).

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 agm007266189
data_agm007266189
_cell_length_a     4.57695
_cell_length_b     5.42499
_cell_length_c     7.77827
_cell_angle_alpha  104.97980
_cell_angle_beta   89.94557
_cell_angle_gamma  115.19374
_cell_volume       167.50326
_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 0.72267 0.87934 0.83927 1.00000
  Cd2 Cd 0.39410 0.22139 0.70482 1.00000
  Cd3 Cd 0.56090 0.55480 0.13127 1.00000
  Cd4 Cd 0.28387 0.00073 0.28082 1.00000
  Cd5 Cd 0.07234 0.57873 0.54094 1.00000
  H1 H 0.61069 0.65292 0.50868 1.00000
  H2 H 0.03612 0.50668 0.10849 1.00000
  Pt1 Pt 0.76825 0.97003 0.48325 1.00000
  Pt2 Pt 0.03125 0.49667 0.88300 1.00000
  Pt3 Pt 0.89392 0.21877 0.19081 1.00000
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