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SrGe(H3Pd)2

Alexandria ALEX

Alex-ID: agm007996252 · Space group: C2/c (#15)

Basic Information

Formula
SrGe(H3Pd)2
Alex-ID
agm007996252
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
219.28
ų
Cell a
7.2537
Å
Cell b
7.2537
Å
Cell c
4.6418
Å
α angle
86.74
°
β angle
93.26
°
γ angle
64.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrGe(H3Pd)2
Sr
2.00 · 10.0%
Ge
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1533
eV/atom
Formation energy
-0.2488
eV/atom
Corrected total energy
-77.2380
eV
Raw total energy
-77.2380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0799
eV
DOS at Fermi level
2.2831
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_690_spg15

Decomposition

GePd SrH3Pd GeH8 GePd2

Computed at

2025-05-27 02:16:41

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: agm007996252).

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 agm007996252
data_agm007996252
_cell_length_a     7.25368
_cell_length_b     7.25368
_cell_length_c     4.64183
_cell_angle_alpha  86.73863
_cell_angle_beta   93.26137
_cell_angle_gamma  64.55159
_cell_volume       219.28166
_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 0.82781 0.82608 0.25053 1.00000
  Sr2 Sr 0.17392 0.17219 0.75053 1.00000
  Ge1 Ge 0.39252 0.39069 0.25047 1.00000
  Ge2 Ge 0.60931 0.60748 0.75047 1.00000
  H1 H 0.02495 0.34351 0.20529 1.00000
  H2 H 0.34532 0.02313 0.29580 1.00000
  H3 H 0.97687 0.65468 0.79580 1.00000
  H4 H 0.65649 0.97505 0.70529 1.00000
  H5 H 0.83959 0.15738 0.00526 1.00000
  H6 H 0.15912 0.83785 0.49578 1.00000
  H7 H 0.16215 0.84088 0.99578 1.00000
  H8 H 0.84262 0.16041 0.50526 1.00000
  H9 H 0.81050 0.50983 0.47875 1.00000
  H10 H 0.51160 0.80865 0.02228 1.00000
  H11 H 0.19135 0.48840 0.52228 1.00000
  H12 H 0.49017 0.18950 0.97875 1.00000
  Pd1 Pd 0.64176 0.21003 0.72668 1.00000
  Pd2 Pd 0.21179 0.64001 0.77436 1.00000
  Pd3 Pd 0.35999 0.78821 0.27436 1.00000
  Pd4 Pd 0.78997 0.35824 0.22668 1.00000
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