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CdHPt3

Alexandria ALEX

Alex-ID: agm007403617 · Space group: Cm (#8)

Basic Information

Formula
CdHPt3
Alex-ID
agm007403617
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
154.86
ų
Cell a
7.3144
Å
Cell b
7.3144
Å
Cell c
5.6478
Å
α angle
81.97
°
β angle
81.97
°
γ angle
31.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdHPt3
Cd
2.00 · 20.0%
H
2.00 · 20.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1319
eV/atom
Formation energy
-0.0191
eV/atom
Corrected total energy
-45.0455
eV
Raw total energy
-45.0455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0391
eV
DOS at Fermi level
7.0593
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4640_spg2

Decomposition

Cd3Pt5 CdPt3 H3Pt

Computed at

2024-03-26 11:37:37.954337

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: agm007403617).

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 agm007403617
data_agm007403617
_cell_length_a     7.31438
_cell_length_b     7.31438
_cell_length_c     5.64782
_cell_angle_alpha  81.97145
_cell_angle_beta   81.97145
_cell_angle_gamma  31.19634
_cell_volume       154.85579
_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 0.67281 0.67281 0.20758 1.00000
  Cd2 Cd 0.86762 0.86762 0.62970 1.00000
  H1 H 0.99544 0.99544 0.77636 1.00000
  H2 H 0.38333 0.38333 0.02514 1.00000
  Pt1 Pt 0.26789 0.26789 0.42851 1.00000
  Pt2 Pt 0.27296 0.27296 0.92877 1.00000
  Pt3 Pt 0.06099 0.06099 0.00441 1.00000
  Pt4 Pt 0.65894 0.65894 0.71395 1.00000
  Pt5 Pt 0.45732 0.45732 0.26034 1.00000
  Pt6 Pt 0.06123 0.06123 0.48848 1.00000
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