Navigation

HEAS Data Platform · Materials Science Database

SrH12Pd3Se2

Alexandria ALEX

Alex-ID: agm006646902 · Space group: C2 (#5)

Basic Information

Formula
SrH12Pd3Se2
Alex-ID
agm006646902
Elements
4
Sites
18
Space group
C2 (#5)
Crystal system
monoclinic
Volume
210.78
ų
Cell a
6.1941
Å
Cell b
6.1941
Å
Cell c
8.6291
Å
α angle
56.38
°
β angle
123.62
°
γ angle
125.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrH12Pd3Se2
Sr
1.00 · 5.6%
H
12.00 · 66.7%
Pd
3.00 · 16.7%
Se
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2022
eV/atom
Formation energy
-0.1232
eV/atom
Corrected total energy
-65.3444
eV
Raw total energy
-65.3444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5102
eV
DOS at Fermi level
1.5554
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_98_spg166

Decomposition

H4Pd Sr(H4Se)2 SrSe PdSe

Computed at

2025-04-28 15:45:09

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: agm006646902).

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 agm006646902
data_agm006646902
_cell_length_a     6.19407
_cell_length_b     6.19407
_cell_length_c     8.62909
_cell_angle_alpha  56.38175
_cell_angle_beta   123.61825
_cell_angle_gamma  125.54783
_cell_volume       210.78162
_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 0.94609 0.94609 0.00000 1.00000
  H1 H 0.66048 0.83407 0.51172 1.00000
  H2 H 0.15780 0.41578 0.75745 1.00000
  H3 H 0.52002 0.80232 0.71742 1.00000
  H4 H 0.15041 0.30125 0.54417 1.00000
  H5 H 0.21795 0.90580 0.78175 1.00000
  H6 H 0.72188 0.23155 0.60821 1.00000
  H7 H 0.30125 0.15041 0.45583 1.00000
  H8 H 0.80232 0.52002 0.28258 1.00000
  H9 H 0.41578 0.15780 0.24255 1.00000
  H10 H 0.83407 0.66048 0.48828 1.00000
  H11 H 0.90580 0.21795 0.21825 1.00000
  H12 H 0.23155 0.72188 0.39179 1.00000
  Pd1 Pd 0.47911 0.98953 0.48404 1.00000
  Pd2 Pd 0.99315 0.99315 0.50000 1.00000
  Pd3 Pd 0.98953 0.47911 0.51596 1.00000
  Se1 Se 0.34985 0.80176 0.01161 1.00000
  Se2 Se 0.80176 0.34985 0.98839 1.00000
Get direct link