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SmGe(H4Rh)2

Alexandria ALEX

Alex-ID: agm007453406 · Space group: C2 (#5)

Basic Information

Formula
SmGe(H4Rh)2
Alex-ID
agm007453406
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
108.96
ų
Cell a
4.5341
Å
Cell b
4.5341
Å
Cell c
6.3883
Å
α angle
79.69
°
β angle
79.69
°
γ angle
57.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmGe(H4Rh)2
Sm
1.00 · 8.3%
Ge
1.00 · 8.3%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0928
eV/atom
Formation energy
-0.3335
eV/atom
Corrected total energy
-53.9632
eV
Raw total energy
-53.9632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6259
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_304_spg12

Decomposition

Ge2Rh3 SmH6Rh GeH8 GeRh

Computed at

2024-02-08 11:04:24

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: agm007453406).

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 agm007453406
data_agm007453406
_cell_length_a     4.53408
_cell_length_b     4.53408
_cell_length_c     6.38833
_cell_angle_alpha  79.68877
_cell_angle_beta   79.68877
_cell_angle_gamma  57.94756
_cell_volume       108.95615
_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
  Sm1 Sm 0.43684 0.56316 0.50000 1.00000
  Ge1 Ge 0.19935 0.80065 0.00000 1.00000
  H1 H 0.94711 0.09367 0.31445 1.00000
  H2 H 0.54360 0.18850 0.98739 1.00000
  H3 H 0.90633 0.05289 0.68555 1.00000
  H4 H 0.81150 0.45640 0.01261 1.00000
  H5 H 0.92066 0.52649 0.66503 1.00000
  H6 H 0.95377 0.58059 0.33839 1.00000
  H7 H 0.41941 0.04623 0.66161 1.00000
  H8 H 0.47351 0.07934 0.33497 1.00000
  Rh1 Rh 0.72149 0.83346 0.83262 1.00000
  Rh2 Rh 0.16654 0.27851 0.16738 1.00000
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