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Sm5Ge5Rh2

Alexandria ALEX

Alex-ID: agm005665303 · Space group: C2/m (#12)

Basic Information

Formula
Sm5Ge5Rh2
Alex-ID
agm005665303
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.52
ų
Cell a
4.2736
Å
Cell b
7.9591
Å
Cell c
8.7117
Å
α angle
88.24
°
β angle
75.80
°
γ angle
74.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Ge5Rh2
Sm
5.00 · 41.7%
Ge
5.00 · 41.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0976
eV/atom
Formation energy
-0.8006
eV/atom
Corrected total energy
-71.0147
eV
Raw total energy
-71.0147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5785
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_19_spg12

Decomposition

Sm2Ge2Rh SmGe

Computed at

2023-06-19 00:16:02.450100

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: agm005665303).

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 agm005665303
data_agm005665303
_cell_length_a     4.27355
_cell_length_b     7.95908
_cell_length_c     8.71166
_cell_angle_alpha  88.23536
_cell_angle_beta   75.80176
_cell_angle_gamma  74.42674
_cell_volume       276.52180
_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 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.69502 0.68908 0.92088 1.00000
  Sm3 Sm 0.37250 0.93043 0.32457 1.00000
  Sm4 Sm 0.62750 0.06957 0.67543 1.00000
  Sm5 Sm 0.30498 0.31092 0.07912 1.00000
  Ge1 Ge 0.72060 0.22098 0.33783 1.00000
  Ge2 Ge 0.94629 0.30018 0.80724 1.00000
  Ge3 Ge 0.05371 0.69982 0.19276 1.00000
  Ge4 Ge 0.27940 0.77902 0.66217 1.00000
  Ge5 Ge 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.38662 0.46873 0.75804 1.00000
  Rh2 Rh 0.61338 0.53127 0.24196 1.00000
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