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Sr(H4Rh)2

Alexandria ALEX

Alex-ID: agm003535517 · Space group: Cmmm (#65)

Basic Information

Formula
Sr(H4Rh)2
Alex-ID
agm003535517
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
89.17
ų
Cell a
3.8520
Å
Cell b
5.0923
Å
Cell c
5.0923
Å
α angle
116.79
°
β angle
90.04
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(H4Rh)2
Sr
1.00 · 9.1%
H
8.00 · 72.7%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0276
eV/atom
Formation energy
-0.3282
eV/atom
Corrected total energy
-45.9210
eV
Raw total energy
-45.9210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
1.2155
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_543_spg12

Decomposition

Sr3(H6Rh)2 H8Rh3 H2

Computed at

2022-03-15 08:44:03.747539

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: agm003535517).

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 agm003535517
data_agm003535517
_cell_length_a     3.85205
_cell_length_b     5.09231
_cell_length_c     5.09231
_cell_angle_alpha  116.78948
_cell_angle_beta   90.03512
_cell_angle_gamma  90.03512
_cell_volume       89.16846
_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 0.50000 0.00000 0.00000 1.00000
  H1 H 0.99913 0.97394 0.67199 1.00000
  H2 H 0.99913 0.67199 0.97394 1.00000
  H3 H 0.23617 0.50256 0.50256 1.00000
  H4 H 0.50000 0.68410 0.31590 1.00000
  H5 H 0.50000 0.31590 0.68410 1.00000
  H6 H 0.76383 0.49744 0.49744 1.00000
  H7 H 0.00087 0.32801 0.02606 1.00000
  H8 H 0.00087 0.02606 0.32801 1.00000
  Rh1 Rh 0.00000 0.32661 0.67339 1.00000
  Rh2 Rh 0.00000 0.67339 0.32661 1.00000
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