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Sr5(HRh)2

Alexandria ALEX

Alex-ID: agm006500552 · Space group: Ima2 (#46)

Basic Information

Formula
Sr5(HRh)2
Alex-ID
agm006500552
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
492.18
ų
Cell a
10.2403
Å
Cell b
10.2403
Å
Cell c
10.2403
Å
α angle
138.38
°
β angle
135.69
°
γ angle
62.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5(HRh)2
Sr
10.00 · 55.6%
H
4.00 · 22.2%
Rh
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1159
eV/atom
Formation energy
-0.2588
eV/atom
Corrected total energy
-63.9186
eV
Raw total energy
-63.9186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0350
eV
DOS at Fermi level
8.5082
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_970_spg46

Decomposition

Sr2H2Rh Sr3Rh

Computed at

2024-02-27 07:23:11

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: agm006500552).

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 agm006500552
data_agm006500552
_cell_length_a     10.24033
_cell_length_b     10.24033
_cell_length_c     10.24033
_cell_angle_alpha  138.38274
_cell_angle_beta   135.69166
_cell_angle_gamma  62.40691
_cell_volume       492.18146
_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 0.23620 0.23287 0.53161 1.00000
  Sr2 Sr 0.76380 0.29541 0.99667 1.00000
  Sr3 Sr 0.20126 0.73287 0.99667 1.00000
  Sr4 Sr 0.79874 0.79541 0.53161 1.00000
  Sr5 Sr 0.25272 0.20637 0.17428 1.00000
  Sr6 Sr 0.74728 0.92156 0.95365 1.00000
  Sr7 Sr 0.53209 0.70637 0.95365 1.00000
  Sr8 Sr 0.46791 0.42156 0.17428 1.00000
  Sr9 Sr 0.14646 0.82912 0.47558 1.00000
  Sr10 Sr 0.85354 0.32912 0.68265 1.00000
  H1 H 0.00000 0.01468 0.01468 1.00000
  H2 H 0.50000 0.51468 0.01468 1.00000
  H3 H 0.16895 0.19420 0.86315 1.00000
  H4 H 0.83105 0.69420 0.02525 1.00000
  Rh1 Rh 0.11280 0.56463 0.51797 1.00000
  Rh2 Rh 0.88720 0.40516 0.45183 1.00000
  Rh3 Rh 0.54666 0.06463 0.45183 1.00000
  Rh4 Rh 0.45334 0.90516 0.51797 1.00000
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