Navigation

HEAS Data Platform · Materials Science Database

Sr6HPd8

Alexandria ALEX

Alex-ID: agm072947982 · Space group: P-1 (#2)

Basic Information

Formula
Sr6HPd8
Alex-ID
agm072947982
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
354.54
ų
Cell a
5.6843
Å
Cell b
6.5574
Å
Cell c
9.6811
Å
α angle
95.11
°
β angle
88.60
°
γ angle
99.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6HPd8
Sr
6.00 · 40.0%
H
1.00 · 6.7%
Pd
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0885
eV/atom
Formation energy
-0.5369
eV/atom
Corrected total energy
-62.9723
eV
Raw total energy
-62.9723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7440
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_815_spg1

Decomposition

Sr2Pd3 SrH2 SrPd

Computed at

2024-10-06 13:57:14.825689

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: agm072947982).

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 agm072947982
data_agm072947982
_cell_length_a     5.68434
_cell_length_b     6.55739
_cell_length_c     9.68106
_cell_angle_alpha  95.10682
_cell_angle_beta   88.59841
_cell_angle_gamma  99.43929
_cell_volume       354.53928
_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 0.67359 0.69197 0.89059 1.00000
  Sr2 Sr 0.24976 0.99707 0.74891 1.00000
  Sr3 Sr 0.82401 0.30134 0.60880 1.00000
  Sr4 Sr 0.32641 0.30803 0.10941 1.00000
  Sr5 Sr 0.75024 0.00293 0.25109 1.00000
  Sr6 Sr 0.17599 0.69866 0.39120 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.80343 0.16225 0.93389 1.00000
  Pd2 Pd 0.19657 0.83775 0.06611 1.00000
  Pd3 Pd 0.26517 0.17489 0.42573 1.00000
  Pd4 Pd 0.37353 0.50209 0.62705 1.00000
  Pd5 Pd 0.12929 0.50122 0.86984 1.00000
  Pd6 Pd 0.73483 0.82511 0.57427 1.00000
  Pd7 Pd 0.62647 0.49791 0.37295 1.00000
  Pd8 Pd 0.87071 0.49878 0.13016 1.00000
Get direct link