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CaH8PdPt4

Alexandria ALEX

Alex-ID: agm007019297 · Space group: R3m (#160)

Basic Information

Formula
CaH8PdPt4
Alex-ID
agm007019297
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
138.72
ų
Cell a
5.8289
Å
Cell b
5.8289
Å
Cell c
5.8289
Å
α angle
59.59
°
β angle
59.59
°
γ angle
59.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaH8PdPt4
Ca
1.00 · 7.1%
H
8.00 · 57.1%
Pd
1.00 · 7.1%
Pt
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1652
eV/atom
Formation energy
-0.1524
eV/atom
Corrected total energy
-59.5979
eV
Raw total energy
-59.5979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3734
eV
DOS at Fermi level
1.3478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

H3Pt CaH6Pt Pt HPd

Computed at

2025-05-27 06:50:16

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: agm007019297).

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 agm007019297
data_agm007019297
_cell_length_a     5.82890
_cell_length_b     5.82890
_cell_length_c     5.82890
_cell_angle_alpha  59.58683
_cell_angle_beta   59.58683
_cell_angle_gamma  59.58683
_cell_volume       138.72217
_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
  Ca1 Ca 0.62747 0.62747 0.62747 1.00000
  H1 H 0.77476 0.77476 0.15220 1.00000
  H2 H 0.15220 0.77476 0.77476 1.00000
  H3 H 0.77476 0.15220 0.77476 1.00000
  H4 H 0.78425 0.78425 0.78425 1.00000
  H5 H 0.25035 0.25035 0.76169 1.00000
  H6 H 0.76169 0.25035 0.25035 1.00000
  H7 H 0.25035 0.76169 0.25035 1.00000
  H8 H 0.25067 0.25067 0.25067 1.00000
  Pd1 Pd 0.00190 0.00190 0.00190 1.00000
  Pt1 Pt 0.37469 0.37469 0.37469 1.00000
  Pt2 Pt 0.00321 0.00321 0.49411 1.00000
  Pt3 Pt 0.49411 0.00321 0.00321 1.00000
  Pt4 Pt 0.00321 0.49411 0.00321 1.00000
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