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SrH8Pd2Au

Alexandria ALEX

Alex-ID: agm007203797 · Space group: P-1 (#2)

Basic Information

Formula
SrH8Pd2Au
Alex-ID
agm007203797
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
130.80
ų
Cell a
6.6017
Å
Cell b
5.0744
Å
Cell c
5.2526
Å
α angle
88.56
°
β angle
96.98
°
γ angle
131.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrH8Pd2Au
Sr
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0822
eV/atom
Formation energy
-0.2111
eV/atom
Corrected total energy
-43.8037
eV
Raw total energy
-43.8037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5898
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_44_spg2

Decomposition

SrAu5 H6Au H4Pd SrH3Pd

Computed at

2025-05-28 04:15:16

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: agm007203797).

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 agm007203797
data_agm007203797
_cell_length_a     6.60171
_cell_length_b     5.07437
_cell_length_c     5.25257
_cell_angle_alpha  88.55826
_cell_angle_beta   96.97659
_cell_angle_gamma  131.32818
_cell_volume       130.79778
_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 0.00000 0.50000 0.50000 1.00000
  H1 H 0.50125 0.05538 0.57178 1.00000
  H2 H 0.74611 0.65159 0.74536 1.00000
  H3 H 0.49875 0.94462 0.42822 1.00000
  H4 H 0.72250 0.17622 0.99731 1.00000
  H5 H 0.27750 0.82378 0.00269 1.00000
  H6 H 0.22153 0.20644 0.74610 1.00000
  H7 H 0.77847 0.79356 0.25390 1.00000
  H8 H 0.25389 0.34841 0.25464 1.00000
  Pd1 Pd 0.50474 0.24667 0.86490 1.00000
  Pd2 Pd 0.49526 0.75333 0.13510 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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