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Sr2(H3Rh)3

Alexandria ALEX

Alex-ID: agm006201844 · Space group: C2/m (#12)

Basic Information

Formula
Sr2(H3Rh)3
Alex-ID
agm006201844
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.60
ų
Cell a
9.4301
Å
Cell b
4.2837
Å
Cell c
7.2268
Å
α angle
90.00
°
β angle
34.08
°
γ angle
103.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2(H3Rh)3
Sr
2.00 · 14.3%
Rh
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.3109
eV/atom
Formation energy
-0.1888
eV/atom
Corrected total energy
-57.2339
eV
Raw total energy
-57.2339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1013
eV
DOS at Fermi level
2.1166
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_1296_spg12

Decomposition

Sr3(H6Rh)2 H8Rh3 Rh

Computed at

2024-02-02 11:51:47

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: agm006201844).

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 agm006201844
data_agm006201844
_cell_length_a     9.43012
_cell_length_b     4.28366
_cell_length_c     7.22679
_cell_angle_alpha  90.00411
_cell_angle_beta   34.07686
_cell_angle_gamma  103.09831
_cell_volume       149.60051
_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 0.37096 0.68561 0.83409 1.00000
  Sr2 Sr 0.62904 0.31439 0.16591 1.00000
  Rh1 Rh 0.24393 0.62223 0.37899 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  Rh3 Rh 0.75607 0.37777 0.62101 1.00000
  H1 H 0.89114 0.73258 0.32749 1.00000
  H2 H 0.89230 0.15815 0.32679 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.10770 0.84185 0.67321 1.00000
  H5 H 0.00051 0.70229 0.49868 1.00000
  H6 H 0.99949 0.29771 0.50132 1.00000
  H7 H 0.10886 0.26742 0.67251 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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