Navigation

HEAS Data Platform · Materials Science Database

Sr3H3Rh

Alexandria ALEX

Alex-ID: agm006406596 · Space group: R-3 (#148)

Basic Information

Formula
Sr3H3Rh
Alex-ID
agm006406596
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
318.69
ų
Cell a
8.2849
Å
Cell b
8.2849
Å
Cell c
8.2849
Å
α angle
51.20
°
β angle
51.20
°
γ angle
51.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3H3Rh
Sr
6.00 · 42.9%
H
6.00 · 42.9%
Rh
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1597
eV/atom
Formation energy
-0.3464
eV/atom
Corrected total energy
-49.1275
eV
Raw total energy
-49.1275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4472
eV
DOS at Fermi level
2.4249
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_284_spg148

Decomposition

Sr2H2Rh Sr6Rh SrH2

Computed at

2024-02-27 14:43:41.381299

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: agm006406596).

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 agm006406596
data_agm006406596
_cell_length_a     8.28488
_cell_length_b     8.28488
_cell_length_c     8.28488
_cell_angle_alpha  51.19567
_cell_angle_beta   51.19567
_cell_angle_gamma  51.19567
_cell_volume       318.69221
_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 0.91608 0.54962 0.26869 1.00000
  Sr2 Sr 0.54962 0.26869 0.91608 1.00000
  Sr3 Sr 0.26869 0.91608 0.54962 1.00000
  Sr4 Sr 0.73131 0.08392 0.45038 1.00000
  Sr5 Sr 0.45038 0.73131 0.08392 1.00000
  Sr6 Sr 0.08392 0.45038 0.73131 1.00000
  H1 H 0.13659 0.81820 0.42642 1.00000
  H2 H 0.42642 0.13659 0.81820 1.00000
  H3 H 0.81820 0.42642 0.13659 1.00000
  H4 H 0.18180 0.57358 0.86341 1.00000
  H5 H 0.57358 0.86341 0.18180 1.00000
  H6 H 0.86341 0.18180 0.57358 1.00000
  Rh1 Rh 0.33364 0.33364 0.33364 1.00000
  Rh2 Rh 0.66636 0.66636 0.66636 1.00000
Get direct link