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Sr2H6PdPt2

Alexandria ALEX

Alex-ID: agm006569643 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sr2H6PdPt2
Alex-ID
agm006569643
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.19
ų
Cell a
6.2203
Å
Cell b
6.2203
Å
Cell c
5.8505
Å
α angle
60.88
°
β angle
60.88
°
γ angle
47.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2H6PdPt2
Sr
2.00 · 18.2%
H
6.00 · 54.5%
Pd
1.00 · 9.1%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1234
eV/atom
Formation energy
-0.4909
eV/atom
Corrected total energy
-45.5861
eV
Raw total energy
-45.5861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0922
eV
DOS at Fermi level
1.9170
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_260_spg166

Decomposition

SrH4Pt SrPd3 Sr3Pd2Pt7

Computed at

2024-02-28 20:16:44.836222

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: agm006569643).

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 agm006569643
data_agm006569643
_cell_length_a     6.22026
_cell_length_b     6.22026
_cell_length_c     5.85048
_cell_angle_alpha  60.87761
_cell_angle_beta   60.87761
_cell_angle_gamma  47.91220
_cell_volume       142.18559
_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
  Sr1 Sr 0.30925 0.30925 0.17629 1.00000
  Sr2 Sr 0.69075 0.69075 0.82371 1.00000
  H1 H 0.16798 0.16798 0.95087 1.00000
  H2 H 0.35922 0.83805 0.56186 1.00000
  H3 H 0.16195 0.64078 0.43814 1.00000
  H4 H 0.64078 0.16195 0.43814 1.00000
  H5 H 0.83805 0.35922 0.56186 1.00000
  H6 H 0.83202 0.83202 0.04913 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00864 0.00864 0.23635 1.00000
  Pt2 Pt 0.99136 0.99136 0.76365 1.00000
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