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Sr2H2Rh5

Alexandria ALEX

Alex-ID: agm007269271 · Space group: C2/m (#12)

Basic Information

Formula
Sr2H2Rh5
Alex-ID
agm007269271
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
160.98
ų
Cell a
7.1347
Å
Cell b
7.1347
Å
Cell c
5.5295
Å
α angle
74.56
°
β angle
74.56
°
γ angle
36.57
°

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
0.1839
eV/atom
Formation energy
-0.1622
eV/atom
Corrected total energy
-48.0757
eV
Raw total energy
-48.0757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1250
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C5_296_spg12

Decomposition

Sr4(H4Rh)3 Rh SrRh2

Computed at

2024-03-05 10:12:41.493147

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: agm007269271).

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 agm007269271
data_agm007269271
_cell_length_a     7.13472
_cell_length_b     7.13472
_cell_length_c     5.52952
_cell_angle_alpha  74.56389
_cell_angle_beta   74.56389
_cell_angle_gamma  36.56943
_cell_volume       160.97868
_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 0.13664 0.13664 0.96568 1.00000
  Sr2 Sr 0.86336 0.86336 0.03432 1.00000
  H1 H 0.51743 0.51743 0.30318 1.00000
  H2 H 0.48257 0.48257 0.69682 1.00000
  Rh1 Rh 0.39460 0.39460 0.50387 1.00000
  Rh2 Rh 0.60540 0.60540 0.49613 1.00000
  Rh3 Rh 0.21119 0.21119 0.43182 1.00000
  Rh4 Rh 0.78881 0.78881 0.56818 1.00000
  Rh5 Rh 0.00000 0.00000 0.50000 1.00000
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