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SrSn(H4Pd)2

Alexandria ALEX

Alex-ID: agm007448416 · Space group: P-1 (#2)

Basic Information

Formula
SrSn(H4Pd)2
Alex-ID
agm007448416
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
137.47
ų
Cell a
5.1075
Å
Cell b
4.6405
Å
Cell c
7.0820
Å
α angle
103.89
°
β angle
101.29
°
γ angle
116.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSn(H4Pd)2
Sr
1.00 · 8.3%
Sn
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1499
eV/atom
Formation energy
-0.1876
eV/atom
Corrected total energy
-44.2465
eV
Raw total energy
-44.2465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1437
eV
DOS at Fermi level
0.9755
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

SrH3Pd SnPd H2

Computed at

2025-04-28 22:39:29

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: agm007448416).

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 agm007448416
data_agm007448416
_cell_length_a     5.10749
_cell_length_b     4.64052
_cell_length_c     7.08204
_cell_angle_alpha  103.89442
_cell_angle_beta   101.28740
_cell_angle_gamma  115.99558
_cell_volume       137.46815
_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 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.96328 0.40927 0.23969 1.00000
  H2 H 0.53066 0.30252 0.89291 1.00000
  H3 H 0.03672 0.59073 0.76031 1.00000
  H4 H 0.46934 0.69748 0.10709 1.00000
  H5 H 0.05854 0.09813 0.56424 1.00000
  H6 H 0.94146 0.90187 0.43576 1.00000
  H7 H 0.54174 0.63550 0.69526 1.00000
  H8 H 0.45826 0.36450 0.30474 1.00000
  Pd1 Pd 0.28640 0.44646 0.81453 1.00000
  Pd2 Pd 0.71360 0.55354 0.18547 1.00000
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