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Sr(H4Ru3)2

Alexandria ALEX

Alex-ID: agm006603268 · Space group: P-1 (#2)

Basic Information

Formula
Sr(H4Ru3)2
Alex-ID
agm006603268
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
147.91
ų
Cell a
4.4112
Å
Cell b
4.7959
Å
Cell c
7.4388
Å
α angle
86.40
°
β angle
109.63
°
γ angle
90.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(H4Ru3)2
Sr
1.00 · 6.7%
H
8.00 · 53.3%
Ru
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1779
eV/atom
Formation energy
-0.0308
eV/atom
Corrected total energy
-83.7251
eV
Raw total energy
-83.7251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0274
eV
DOS at Fermi level
8.6064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_520_spg2

Decomposition

H8Ru3 Sr2H6Ru Ru

Computed at

2024-03-01 00:44:06.076577

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: agm006603268).

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 agm006603268
data_agm006603268
_cell_length_a     4.41124
_cell_length_b     4.79593
_cell_length_c     7.43879
_cell_angle_alpha  86.39983
_cell_angle_beta   109.63032
_cell_angle_gamma  90.25390
_cell_volume       147.91262
_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 0.36327 0.24833 0.35655 1.00000
  H2 H 0.63673 0.75167 0.64345 1.00000
  H3 H 0.66699 0.09878 0.18158 1.00000
  H4 H 0.37762 0.74664 0.24201 1.00000
  H5 H 0.25998 0.47747 0.98260 1.00000
  H6 H 0.33301 0.90122 0.81842 1.00000
  H7 H 0.62238 0.25336 0.75799 1.00000
  H8 H 0.74002 0.52253 0.01740 1.00000
  Ru1 Ru 0.18934 0.58639 0.41038 1.00000
  Ru2 Ru 0.29535 0.06838 0.59323 1.00000
  Ru3 Ru 0.59527 0.44765 0.21020 1.00000
  Ru4 Ru 0.81066 0.41361 0.58962 1.00000
  Ru5 Ru 0.70465 0.93162 0.40677 1.00000
  Ru6 Ru 0.40473 0.55235 0.78980 1.00000
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