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SrH6Pd5

Alexandria ALEX

Alex-ID: agm007340360 · Space group: C2/m (#12)

Basic Information

Formula
SrH6Pd5
Alex-ID
agm007340360
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.03
ų
Cell a
4.0993
Å
Cell b
5.0311
Å
Cell c
7.5928
Å
α angle
105.72
°
β angle
89.94
°
γ angle
113.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrH6Pd5
Sr
1.00 · 8.3%
H
6.00 · 50.0%
Pd
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0546
eV/atom
Formation energy
-0.2811
eV/atom
Corrected total energy
-50.4656
eV
Raw total energy
-50.4656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0640
eV
DOS at Fermi level
3.2411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_147_spg12

Decomposition

Sr2H3Pd17 HPd SrH3Pd

Computed at

2024-03-16 00:21:18.642491

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: agm007340360).

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 agm007340360
data_agm007340360
_cell_length_a     4.09925
_cell_length_b     5.03107
_cell_length_c     7.59276
_cell_angle_alpha  105.72238
_cell_angle_beta   89.94050
_cell_angle_gamma  113.65764
_cell_volume       137.03016
_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 0.00000 0.00000 1.00000
  H1 H 0.16613 0.33054 0.72342 1.00000
  H2 H 0.18924 0.37647 0.37355 1.00000
  H3 H 0.50387 0.00765 0.82620 1.00000
  H4 H 0.49613 0.99235 0.17380 1.00000
  H5 H 0.81076 0.62353 0.62645 1.00000
  H6 H 0.83387 0.66946 0.27658 1.00000
  Pd1 Pd 0.34493 0.68679 0.26476 1.00000
  Pd2 Pd 0.66912 0.33293 0.36106 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
  Pd4 Pd 0.33088 0.66707 0.63894 1.00000
  Pd5 Pd 0.65507 0.31321 0.73524 1.00000
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