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SrH6Os

Alexandria ALEX

Alex-ID: agm005809917 · Space group: C2/c (#15)

Basic Information

Formula
SrH6Os
Alex-ID
agm005809917
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
142.24
ų
Cell a
4.5770
Å
Cell b
5.5658
Å
Cell c
6.2149
Å
α angle
98.87
°
β angle
90.00
°
γ angle
114.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrH6Os
Sr
2.00 · 12.5%
H
12.00 · 75.0%
Os
2.00 · 12.5%

Energy & Stability

Energy above hull
0.3202
eV/atom
Formation energy
-0.1296
eV/atom
Corrected total energy
-66.7883
eV
Raw total energy
-66.7883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1683
eV
DOS at Fermi level
2.8888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_602_spg15

Decomposition

SrH8Os Sr2H6Os Os

Computed at

2023-07-10 01:21:35.045791

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: agm005809917).

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 agm005809917
data_agm005809917
_cell_length_a     4.57704
_cell_length_b     5.56579
_cell_length_c     6.21487
_cell_angle_alpha  98.86551
_cell_angle_beta   90.00000
_cell_angle_gamma  114.27873
_cell_volume       142.24257
_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 0.28281 0.00000 0.25000 1.00000
  Sr2 Sr 0.71719 1.00000 0.75000 1.00000
  H1 H 0.90555 0.16728 0.41198 1.00000
  H2 H 0.26172 0.16728 0.91198 1.00000
  H3 H 0.25181 0.48039 0.72921 1.00000
  H4 H 0.22857 0.48039 0.22921 1.00000
  H5 H 0.09445 0.83272 0.58802 1.00000
  H6 H 0.73828 0.83272 0.08802 1.00000
  H7 H 0.59929 0.35101 0.52571 1.00000
  H8 H 0.75172 0.35101 0.02571 1.00000
  H9 H 0.74819 0.51961 0.27079 1.00000
  H10 H 0.77143 0.51961 0.77079 1.00000
  H11 H 0.40071 0.64899 0.47429 1.00000
  H12 H 0.24828 0.64899 0.97429 1.00000
  Os1 Os 0.00000 0.50000 0.50000 1.00000
  Os2 Os 0.50000 0.50000 0.00000 1.00000
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