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Sr2Sm(H4Rh)3

Alexandria ALEX

Alex-ID: agm004501249 · Space group: R-3m (#166)

Basic Information

Formula
Sr2Sm(H4Rh)3
Alex-ID
agm004501249
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
191.91
ų
Cell a
6.1979
Å
Cell b
6.1979
Å
Cell c
6.1979
Å
α angle
66.50
°
β angle
66.50
°
γ angle
66.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Sm(H4Rh)3
Sr
2.00 · 11.1%
Sm
1.00 · 5.6%
H
12.00 · 66.7%
Rh
3.00 · 16.7%

Energy & Stability

Energy above hull
0.0810
eV/atom
Formation energy
-0.5022
eV/atom
Corrected total energy
-78.0732
eV
Raw total energy
-78.0732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_107_spg166

Decomposition

SmH4Rh Sr3(H6Rh)2 Rh

Computed at

2022-06-20 03:07:01.841088

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: agm004501249).

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 agm004501249
data_agm004501249
_cell_length_a     6.19790
_cell_length_b     6.19790
_cell_length_c     6.19790
_cell_angle_alpha  66.49770
_cell_angle_beta   66.49770
_cell_angle_gamma  66.49770
_cell_volume       191.91366
_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 0.61623 0.61623 0.61623 1.00000
  Sr2 Sr 0.38377 0.38377 0.38377 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  H1 H 0.28264 0.28264 0.89796 1.00000
  H2 H 0.86795 0.86795 0.41586 1.00000
  H3 H 0.41586 0.86795 0.86795 1.00000
  H4 H 0.89796 0.28264 0.28264 1.00000
  H5 H 0.86795 0.41586 0.86795 1.00000
  H6 H 0.28264 0.89796 0.28264 1.00000
  H7 H 0.71736 0.71736 0.10204 1.00000
  H8 H 0.13205 0.13205 0.58414 1.00000
  H9 H 0.58414 0.13205 0.13205 1.00000
  H10 H 0.10204 0.71736 0.71736 1.00000
  H11 H 0.13205 0.58414 0.13205 1.00000
  H12 H 0.71736 0.10204 0.71736 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
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