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SrSn(H4Pt)2

Alexandria ALEX

Alex-ID: agm007448426 · Space group: P-1 (#2)

Basic Information

Formula
SrSn(H4Pt)2
Alex-ID
agm007448426
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
135.07
ų
Cell a
4.6725
Å
Cell b
4.8479
Å
Cell c
7.4507
Å
α angle
96.17
°
β angle
74.31
°
γ angle
60.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSn(H4Pt)2
Sr
1.00 · 8.3%
Sn
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1175
eV/atom
Formation energy
-0.3294
eV/atom
Corrected total energy
-47.7396
eV
Raw total energy
-47.7396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0760
eV
DOS at Fermi level
0.9234
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_23_spg2

Decomposition

SrH6Pt H2 SnPt

Computed at

2025-05-27 08:59:12

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: agm007448426).

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 agm007448426
data_agm007448426
_cell_length_a     4.67245
_cell_length_b     4.84787
_cell_length_c     7.45073
_cell_angle_alpha  96.16681
_cell_angle_beta   74.30909
_cell_angle_gamma  60.26537
_cell_volume       135.06864
_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 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.62145 0.56935 0.12631 1.00000
  H2 H 0.16688 0.39297 0.28529 1.00000
  H3 H 0.37855 0.43065 0.87369 1.00000
  H4 H 0.83312 0.60703 0.71471 1.00000
  H5 H 0.32282 0.07942 0.68976 1.00000
  H6 H 0.67718 0.92058 0.31024 1.00000
  H7 H 0.88305 0.01316 0.60042 1.00000
  H8 H 0.11695 0.98684 0.39958 1.00000
  Pt1 Pt 0.60751 0.01478 0.79363 1.00000
  Pt2 Pt 0.39249 0.98522 0.20637 1.00000
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