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Sr(HRh)2

Alexandria ALEX

Alex-ID: agm006435784 · Space group: P2/c (#13)

Basic Information

Formula
Sr(HRh)2
Alex-ID
agm006435784
Elements
3
Sites
10
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
143.55
ų
Cell a
5.6269
Å
Cell b
5.7140
Å
Cell c
4.9083
Å
α angle
65.51
°
β angle
89.95
°
γ angle
88.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(HRh)2
Sr
2.00 · 20.0%
H
4.00 · 40.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1481
eV/atom
Formation energy
-0.3187
eV/atom
Corrected total energy
-48.9303
eV
Raw total energy
-48.9303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1262
eV
DOS at Fermi level
4.5383
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_143_spg70

Decomposition

Sr4(H4Rh)3 Rh SrRh2

Computed at

2024-02-27 08:10:05

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: agm006435784).

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 agm006435784
data_agm006435784
_cell_length_a     5.62686
_cell_length_b     5.71401
_cell_length_c     4.90834
_cell_angle_alpha  65.50879
_cell_angle_beta   89.94904
_cell_angle_gamma  88.44116
_cell_volume       143.55095
_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 0.75473 0.49998 0.75103 1.00000
  Sr2 Sr 0.24527 0.50002 0.24897 1.00000
  H1 H 0.64940 0.84343 0.99412 1.00000
  H2 H 0.64242 0.15556 0.50587 1.00000
  H3 H 0.35758 0.84444 0.49413 1.00000
  H4 H 0.35060 0.15657 0.00588 1.00000
  Rh1 Rh 0.37130 0.99830 0.75145 1.00000
  Rh2 Rh 0.89346 0.99833 0.75023 1.00000
  Rh3 Rh 0.10654 0.00167 0.24977 1.00000
  Rh4 Rh 0.62870 0.00170 0.24855 1.00000
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