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Sr2H2Rh5

Alexandria ALEX

Alex-ID: agm007359097 · Space group: P-1 (#2)

Basic Information

Formula
Sr2H2Rh5
Alex-ID
agm007359097
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
157.67
ų
Cell a
4.7524
Å
Cell b
4.9014
Å
Cell c
6.9657
Å
α angle
82.71
°
β angle
80.34
°
γ angle
82.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2H2Rh5
Sr
2.00 · 22.2%
H
2.00 · 22.2%
Rh
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2625
eV/atom
Formation energy
-0.0836
eV/atom
Corrected total energy
-47.3682
eV
Raw total energy
-47.3682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.3723
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

A2B2C5_277_spg12

Decomposition

Sr4(H4Rh)3 Rh SrRh2

Computed at

2024-03-26 02:42:27.899076

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: agm007359097).

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 agm007359097
data_agm007359097
_cell_length_a     4.75236
_cell_length_b     4.90144
_cell_length_c     6.96566
_cell_angle_alpha  82.70797
_cell_angle_beta   80.34143
_cell_angle_gamma  82.49516
_cell_volume       157.66567
_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 0.28095 0.76272 0.36837 1.00000
  Sr2 Sr 0.71905 0.23728 0.63163 1.00000
  H1 H 0.74221 0.13173 0.21725 1.00000
  H2 H 0.25779 0.86827 0.78275 1.00000
  Rh1 Rh 0.88068 0.46003 0.18376 1.00000
  Rh2 Rh 0.11932 0.53997 0.81624 1.00000
  Rh3 Rh 0.44419 0.25080 0.06075 1.00000
  Rh4 Rh 0.55581 0.74920 0.93925 1.00000
  Rh5 Rh 0.00000 0.00000 0.00000 1.00000
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