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SrH4Os

Alexandria ALEX

Alex-ID: agm002280321 · Space group: Cmcm (#63)

Basic Information

Formula
SrH4Os
Alex-ID
agm002280321
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
124.22
ų
Cell a
3.6165
Å
Cell b
5.4269
Å
Cell c
6.5822
Å
α angle
90.00
°
β angle
105.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrH4Os
Sr
2.00 · 16.7%
Os
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1718
eV/atom
Formation energy
-0.3637
eV/atom
Corrected total energy
-56.1204
eV
Raw total energy
-56.1204
eV

Electronic Structure

Indirect band gap
0.2488
eV
Direct band gap
0.4782
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_9_spg63

Decomposition

SrH8Os Sr2H6Os Os

Computed at

2018-11-04 11:11:18

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: agm002280321).

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 agm002280321
data_agm002280321
_cell_length_a     3.61654
_cell_length_b     5.42686
_cell_length_c     6.58223
_cell_angle_alpha  90.00000
_cell_angle_beta   105.94074
_cell_angle_gamma  90.00000
_cell_volume       124.21797
_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 0.13050 0.29150 0.26111 1.00000
  Sr2 Sr 0.86950 0.79150 0.73889 1.00000
  Os1 Os 0.40544 0.29150 0.81072 1.00000
  Os2 Os 0.59456 0.79150 0.18928 1.00000
  H1 H 0.31056 0.07969 0.62097 1.00000
  H2 H 0.68944 0.57969 0.37903 1.00000
  H3 H 0.31057 0.50331 0.62097 1.00000
  H4 H 0.68943 0.00331 0.37903 1.00000
  H5 H 0.09267 0.79150 0.18551 1.00000
  H6 H 0.90733 0.29150 0.81449 1.00000
  H7 H 0.50000 0.04149 0.99999 1.00000
  H8 H 0.50000 0.54149 0.00001 1.00000
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