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Ca(H3Pt4)2

Alexandria ALEX

Alex-ID: agm006620107 · Space group: R-3 (#148)

Basic Information

Formula
Ca(H3Pt4)2
Alex-ID
agm006620107
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
187.55
ų
Cell a
9.3454
Å
Cell b
9.3454
Å
Cell c
9.3454
Å
α angle
30.60
°
β angle
30.60
°
γ angle
30.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(H3Pt4)2
Ca
1.00 · 6.7%
H
6.00 · 40.0%
Pt
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1641
eV/atom
Formation energy
-0.1034
eV/atom
Corrected total energy
-71.6951
eV
Raw total energy
-71.6951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
14.3084
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_168_spg2

Decomposition

CaH6Pt Pt

Computed at

2024-02-28 07:21:10.090779

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: agm006620107).

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 agm006620107
data_agm006620107
_cell_length_a     9.34539
_cell_length_b     9.34539
_cell_length_c     9.34539
_cell_angle_alpha  30.60423
_cell_angle_beta   30.60423
_cell_angle_gamma  30.60423
_cell_volume       187.55380
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.57433 0.87623 0.17967 1.00000
  H2 H 0.12377 0.82033 0.42567 1.00000
  H3 H 0.82033 0.42567 0.12377 1.00000
  H4 H 0.17967 0.57433 0.87623 1.00000
  H5 H 0.87623 0.17967 0.57433 1.00000
  H6 H 0.42567 0.12377 0.82033 1.00000
  Pt1 Pt 0.42592 0.75524 0.09046 1.00000
  Pt2 Pt 0.24476 0.90954 0.57408 1.00000
  Pt3 Pt 0.90954 0.57408 0.24476 1.00000
  Pt4 Pt 0.33328 0.33328 0.33328 1.00000
  Pt5 Pt 0.66672 0.66672 0.66672 1.00000
  Pt6 Pt 0.09046 0.42592 0.75524 1.00000
  Pt7 Pt 0.75524 0.09046 0.42592 1.00000
  Pt8 Pt 0.57408 0.24476 0.90954 1.00000
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