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SrGe(H3Os)2

Alexandria ALEX

Alex-ID: agm008002736 · Space group: C2/c (#15)

Basic Information

Formula
SrGe(H3Os)2
Alex-ID
agm008002736
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
220.90
ų
Cell a
7.6230
Å
Cell b
7.6230
Å
Cell c
4.3386
Å
α angle
88.30
°
β angle
88.30
°
γ angle
118.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrGe(H3Os)2
Sr
2.00 · 10.0%
Ge
2.00 · 10.0%
H
12.00 · 60.0%
Os
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2036
eV/atom
Formation energy
-0.1691
eV/atom
Corrected total energy
-99.7917
eV
Raw total energy
-99.7917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0223
eV
DOS at Fermi level
8.4656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_421_spg15

Decomposition

Ge2Os SrH8Os Sr2H6Os Os

Computed at

2024-03-05 15:47:34.809321

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: agm008002736).

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 agm008002736
data_agm008002736
_cell_length_a     7.62302
_cell_length_b     7.62302
_cell_length_c     4.33862
_cell_angle_alpha  88.29779
_cell_angle_beta   88.29779
_cell_angle_gamma  118.63832
_cell_volume       220.90013
_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 0.16757 0.83243 0.25000 1.00000
  Sr2 Sr 0.83243 0.16757 0.75000 1.00000
  Ge1 Ge 0.59775 0.40225 0.25000 1.00000
  Ge2 Ge 0.40225 0.59775 0.75000 1.00000
  H1 H 0.76190 0.00160 0.27771 1.00000
  H2 H 0.99840 0.23810 0.22229 1.00000
  H3 H 0.23810 0.99840 0.72229 1.00000
  H4 H 0.00160 0.76190 0.77771 1.00000
  H5 H 0.82569 0.81021 0.46174 1.00000
  H6 H 0.18979 0.17431 0.03826 1.00000
  H7 H 0.17431 0.18979 0.53826 1.00000
  H8 H 0.81021 0.82569 0.96174 1.00000
  H9 H 0.50821 0.90215 0.15198 1.00000
  H10 H 0.09785 0.49179 0.34802 1.00000
  H11 H 0.49179 0.09785 0.84802 1.00000
  H12 H 0.90215 0.50821 0.65198 1.00000
  Os1 Os 0.76191 0.61062 0.73256 1.00000
  Os2 Os 0.38938 0.23809 0.76744 1.00000
  Os3 Os 0.23809 0.38938 0.26744 1.00000
  Os4 Os 0.61062 0.76191 0.23256 1.00000
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