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Sr(H3Ru)4

Alexandria ALEX

Alex-ID: agm006483005 · Space group: Im-3m (#229)

Basic Information

Formula
Sr(H3Ru)4
Alex-ID
agm006483005
Elements
3
Sites
17
Space group
Im-3m (#229)
Crystal system
cubic
Volume
160.58
ų
Cell a
5.9306
Å
Cell b
5.9306
Å
Cell c
5.9306
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(H3Ru)4
Sr
1.00 · 5.9%
H
12.00 · 70.6%
Ru
4.00 · 23.5%

Energy & Stability

Energy above hull
0.3581
eV/atom
Formation energy
0.1707
eV/atom
Corrected total energy
-74.7678
eV
Raw total energy
-74.7678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3141
Total magnetisation
2.3070
μB

Additional Information

Prototype ID

AB4C12_14_spg204

Decomposition

H8Ru3 Sr2H6Ru Ru

Computed at

2024-02-26 10:36:30

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: agm006483005).

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 agm006483005
data_agm006483005
_cell_length_a     5.93064
_cell_length_b     5.93064
_cell_length_c     5.93064
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       160.57709
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.71889 0.00000 0.28111 1.00000
  H2 H 0.71889 0.28111 0.00000 1.00000
  H3 H 0.43778 0.71889 0.71889 1.00000
  H4 H 0.71889 0.71889 0.43778 1.00000
  H5 H 0.56222 0.28111 0.28111 1.00000
  H6 H 0.28111 0.71889 0.00000 1.00000
  H7 H 0.00000 0.28111 0.71889 1.00000
  H8 H 0.00000 0.71889 0.28111 1.00000
  H9 H 0.28111 0.28111 0.56222 1.00000
  H10 H 0.71889 0.43778 0.71889 1.00000
  H11 H 0.28111 0.56222 0.28111 1.00000
  H12 H 0.28111 0.00000 0.71889 1.00000
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
  Ru3 Ru 0.00000 0.50000 0.00000 1.00000
  Ru4 Ru 0.50000 0.50000 0.50000 1.00000
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