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SrSiH6

Alexandria ALEX

Alex-ID: agm079937019 · Space group: P1 (#1)

Basic Information

Formula
SrSiH6
Alex-ID
agm079937019
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
102.53
ų
Cell a
5.2285
Å
Cell b
5.3154
Å
Cell c
4.8828
Å
α angle
71.36
°
β angle
69.56
°
γ angle
54.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSiH6
Sr
1.00 · 12.5%
Si
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1620
eV/atom
Formation energy
-0.1429
eV/atom
Corrected total energy
-27.6942
eV
Raw total energy
-27.6942
eV

Electronic Structure

Indirect band gap
1.2466
eV
Direct band gap
1.9301
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1880_spg1

Decomposition

SrSiH6

Computed at

2025-06-26 18:35:18

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: agm079937019).

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 agm079937019
data_agm079937019
_cell_length_a     5.22849
_cell_length_b     5.31538
_cell_length_c     4.88277
_cell_angle_alpha  71.36361
_cell_angle_beta   69.56320
_cell_angle_gamma  54.69210
_cell_volume       102.53072
_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 0.63890 0.95407 0.64550 1.00000
  Si1 Si 0.87123 0.22364 0.95941 1.00000
  H1 H 0.37505 0.85914 0.26404 1.00000
  H2 H 0.08153 0.49028 0.37870 1.00000
  H3 H 0.06160 0.61932 0.24058 1.00000
  H4 H 0.52862 0.69650 0.25327 1.00000
  H5 H 0.08585 0.98367 0.73640 1.00000
  H6 H 0.60723 0.42339 0.77211 1.00000
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