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SrH12Ru3Rh4

Alexandria ALEX

Alex-ID: agm006720006 · Space group: P1 (#1)

Basic Information

Formula
SrH12Ru3Rh4
Alex-ID
agm006720006
Elements
4
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
174.95
ų
Cell a
6.5711
Å
Cell b
5.5272
Å
Cell c
5.9493
Å
α angle
111.63
°
β angle
107.79
°
γ angle
104.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrH12Ru3Rh4
Sr
1.00 · 5.0%
H
12.00 · 60.0%
Ru
3.00 · 15.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1944
eV/atom
Formation energy
-0.0319
eV/atom
Corrected total energy
-98.4379
eV
Raw total energy
-98.4379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
8.9591
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_106_spg155

Decomposition

Sr3(H6Rh)2 H8Rh3 Ru RuRh

Computed at

2024-02-23 17:36:52

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: agm006720006).

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 agm006720006
data_agm006720006
_cell_length_a     6.57111
_cell_length_b     5.52721
_cell_length_c     5.94932
_cell_angle_alpha  111.63132
_cell_angle_beta   107.79264
_cell_angle_gamma  104.17974
_cell_volume       174.94920
_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 0.89275 0.94680 0.91075 1.00000
  H1 H 0.23900 0.62184 0.33819 1.00000
  H2 H 0.89313 0.50624 0.04006 1.00000
  H3 H 0.55812 0.11344 0.90100 1.00000
  H4 H 0.16572 0.92426 0.65647 1.00000
  H5 H 0.68173 0.03497 0.49952 1.00000
  H6 H 0.97653 0.52314 0.70051 1.00000
  H7 H 0.43455 0.68414 0.94200 1.00000
  H8 H 0.15221 0.31374 0.46602 1.00000
  H9 H 0.34269 0.35809 0.07916 1.00000
  H10 H 0.28304 0.93707 0.20521 1.00000
  H11 H 0.69873 0.48619 0.41309 1.00000
  H12 H 0.56611 0.41694 0.72736 1.00000
  Ru1 Ru 0.98822 0.53894 0.42229 1.00000
  Ru2 Ru 0.39392 0.99766 0.54948 1.00000
  Ru3 Ru 0.61618 0.50884 0.06226 1.00000
  Rh1 Rh 0.57167 0.05170 0.18615 1.00000
  Rh2 Rh 0.16862 0.55395 0.99328 1.00000
  Rh3 Rh 0.96578 0.04387 0.48216 1.00000
  Rh4 Rh 0.41131 0.43820 0.42502 1.00000
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