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Sr2H2Pd5

Alexandria ALEX

Alex-ID: agm007265880 · Space group: C2/m (#12)

Basic Information

Formula
Sr2H2Pd5
Alex-ID
agm007265880
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
153.94
ų
Cell a
5.6873
Å
Cell b
5.6873
Å
Cell c
7.0354
Å
α angle
66.96
°
β angle
66.96
°
γ angle
48.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2H2Pd5
Sr
2.00 · 22.2%
H
2.00 · 22.2%
Pd
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0795
eV/atom
Formation energy
-0.4512
eV/atom
Corrected total energy
-39.8838
eV
Raw total energy
-39.8838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0587
eV
DOS at Fermi level
2.9818
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1889_spg8

Decomposition

SrPd3 Sr2Pd7 SrH3Pd

Computed at

2024-03-26 02:24:27.312547

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: agm007265880).

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 agm007265880
data_agm007265880
_cell_length_a     5.68730
_cell_length_b     5.68730
_cell_length_c     7.03541
_cell_angle_alpha  66.96317
_cell_angle_beta   66.96317
_cell_angle_gamma  48.50187
_cell_volume       153.94318
_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 0.34318 0.34318 0.26757 1.00000
  Sr2 Sr 0.65682 0.65682 0.73243 1.00000
  H1 H 0.07141 0.07141 0.84357 1.00000
  H2 H 0.92859 0.92859 0.15643 1.00000
  Pd1 Pd 0.11612 0.11612 0.06026 1.00000
  Pd2 Pd 0.88388 0.88388 0.93974 1.00000
  Pd3 Pd 0.37880 0.37880 0.70038 1.00000
  Pd4 Pd 0.62120 0.62120 0.29962 1.00000
  Pd5 Pd 0.00000 0.00000 0.50000 1.00000
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