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Sr5Si5H2

Alexandria ALEX

Alex-ID: agm006358010 · Space group: C2/m (#12)

Basic Information

Formula
Sr5Si5H2
Alex-ID
agm006358010
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.53
ų
Cell a
6.6229
Å
Cell b
6.6229
Å
Cell c
12.2447
Å
α angle
62.97
°
β angle
62.97
°
γ angle
37.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5Si5H2
Sr
5.00 · 41.7%
Si
5.00 · 41.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1423
eV/atom
Formation energy
-0.3417
eV/atom
Corrected total energy
-46.1425
eV
Raw total energy
-46.1425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0398
eV
DOS at Fermi level
6.0429
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_187_spg8

Decomposition

SrSi2 SrSi SrH2

Computed at

2024-02-24 05:03:29

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: agm006358010).

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 agm006358010
data_agm006358010
_cell_length_a     6.62289
_cell_length_b     6.62289
_cell_length_c     12.24469
_cell_angle_alpha  62.97324
_cell_angle_beta   62.97324
_cell_angle_gamma  37.44868
_cell_volume       286.52972
_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 0.14083 0.14083 0.14174 1.00000
  Sr2 Sr 0.63461 0.63461 0.67436 1.00000
  Sr3 Sr 0.36539 0.36539 0.32564 1.00000
  Sr4 Sr 0.85917 0.85917 0.85826 1.00000
  Sr5 Sr 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.68207 0.68207 0.31216 1.00000
  Si3 Si 0.86058 0.86058 0.11831 1.00000
  Si4 Si 0.13942 0.13942 0.88169 1.00000
  Si5 Si 0.31793 0.31793 0.68784 1.00000
  H1 H 0.05083 0.05083 0.66509 1.00000
  H2 H 0.94917 0.94917 0.33491 1.00000
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