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Ca2H6Pt2Rh

Alexandria ALEX

Alex-ID: agm006564537 · Space group: C2/m (#12)

Basic Information

Formula
Ca2H6Pt2Rh
Alex-ID
agm006564537
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.17
ų
Cell a
5.8306
Å
Cell b
5.8306
Å
Cell c
5.5541
Å
α angle
62.17
°
β angle
62.17
°
γ angle
50.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2H6Pt2Rh
Ca
2.00 · 18.2%
H
6.00 · 54.5%
Pt
2.00 · 18.2%
Rh
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1521
eV/atom
Formation energy
-0.4637
eV/atom
Corrected total energy
-48.0711
eV
Raw total energy
-48.0711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4167
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

CaPt3 CaH3Rh CaH6Pt

Computed at

2024-02-28 06:55:18.326966

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: agm006564537).

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 agm006564537
data_agm006564537
_cell_length_a     5.83062
_cell_length_b     5.83062
_cell_length_c     5.55413
_cell_angle_alpha  62.16867
_cell_angle_beta   62.16867
_cell_angle_gamma  50.73807
_cell_volume       125.16773
_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 0.31006 0.31006 0.21572 1.00000
  Ca2 Ca 0.68994 0.68994 0.78428 1.00000
  H1 H 0.16740 0.16740 0.74519 1.00000
  H2 H 0.83514 0.38449 0.22924 1.00000
  H3 H 0.61551 0.16486 0.77076 1.00000
  H4 H 0.16486 0.61551 0.77076 1.00000
  H5 H 0.38449 0.83514 0.22924 1.00000
  H6 H 0.83260 0.83260 0.25481 1.00000
  Pt1 Pt 0.00887 0.00887 0.74130 1.00000
  Pt2 Pt 0.99113 0.99113 0.25870 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
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