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Sr2AlH2Pd9

Alexandria ALEX

Alex-ID: agm006451670 · Space group: P1 (#1)

Basic Information

Formula
Sr2AlH2Pd9
Alex-ID
agm006451670
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
236.87
ų
Cell a
5.3900
Å
Cell b
5.4717
Å
Cell c
9.0129
Å
α angle
89.30
°
β angle
89.48
°
γ angle
63.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2AlH2Pd9
Sr
2.00 · 14.3%
Al
1.00 · 7.1%
H
2.00 · 14.3%
Pd
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0306
eV/atom
Formation energy
-0.4983
eV/atom
Corrected total energy
-67.3154
eV
Raw total energy
-67.3154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4701
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D9_2_spg1

Decomposition

Sr2Pd7 Al3Pd7 AlPd5 SrH3Pd

Computed at

2024-03-03 18:53:25.158426

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: agm006451670).

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 agm006451670
data_agm006451670
_cell_length_a     5.38997
_cell_length_b     5.47173
_cell_length_c     9.01285
_cell_angle_alpha  89.30112
_cell_angle_beta   89.47702
_cell_angle_gamma  63.02610
_cell_volume       236.87491
_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 0.02349 0.99937 0.01810 1.00000
  Sr2 Sr 0.99635 0.99424 0.48187 1.00000
  Al1 Al 0.50919 0.50226 0.76003 1.00000
  H1 H 0.56160 0.22059 0.14889 1.00000
  H2 H 0.21594 0.20202 0.65816 1.00000
  Pd1 Pd 0.68535 0.64768 0.00249 1.00000
  Pd2 Pd 0.65155 0.65971 0.51727 1.00000
  Pd3 Pd 0.50864 0.50293 0.26158 1.00000
  Pd4 Pd 0.33152 0.36396 0.99816 1.00000
  Pd5 Pd 0.00216 0.51058 0.75597 1.00000
  Pd6 Pd 0.50744 0.98942 0.26119 1.00000
  Pd7 Pd 0.00819 0.49852 0.26290 1.00000
  Pd8 Pd 0.35231 0.33709 0.51512 1.00000
  Pd9 Pd 0.51665 0.99472 0.76456 1.00000
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