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Sm2Ge5Ir2Rh

Alexandria ALEX

Alex-ID: agm040308524 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Sm2Ge5Ir2Rh
Alex-ID
agm040308524
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
371.24
ų
Cell a
8.4000
Å
Cell b
8.4000
Å
Cell c
5.9876
Å
α angle
71.11
°
β angle
108.89
°
γ angle
86.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ge5Ir2Rh
Sm
4.00 · 20.0%
Ge
10.00 · 50.0%
Ir
4.00 · 20.0%
Rh
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7696
eV/atom
Corrected total energy
-130.6074
eV
Raw total energy
-130.6074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0506
eV
DOS at Fermi level
8.4420
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

Sm2Ge5Ir2Rh

Computed at

2024-12-18 14:42:36

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: agm040308524).

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 agm040308524
data_agm040308524
_cell_length_a     8.39996
_cell_length_b     8.39996
_cell_length_c     5.98761
_cell_angle_alpha  71.10580
_cell_angle_beta   108.89420
_cell_angle_gamma  86.22810
_cell_volume       371.24482
_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 0.86797 0.40682 0.23468 1.00000
  Sm2 Sm 0.40682 0.86797 0.26532 1.00000
  Sm3 Sm 0.13203 0.59318 0.76532 1.00000
  Sm4 Sm 0.59318 0.13203 0.73468 1.00000
  Ge1 Ge 0.06960 0.73736 0.16844 1.00000
  Ge2 Ge 0.73736 0.06960 0.33156 1.00000
  Ge3 Ge 0.93040 0.26264 0.83156 1.00000
  Ge4 Ge 0.26264 0.93040 0.66844 1.00000
  Ge5 Ge 0.51467 0.51467 0.25000 1.00000
  Ge6 Ge 0.48533 0.48533 0.75000 1.00000
  Ge7 Ge 0.20875 0.20875 0.25000 1.00000
  Ge8 Ge 0.79125 0.79125 0.75000 1.00000
  Ge9 Ge 0.77382 0.77382 0.25000 1.00000
  Ge10 Ge 0.22618 0.22618 0.75000 1.00000
  Ir1 Ir 0.26044 0.45817 0.37253 1.00000
  Ir2 Ir 0.45817 0.26044 0.12747 1.00000
  Ir3 Ir 0.73956 0.54183 0.62747 1.00000
  Ir4 Ir 0.54183 0.73956 0.87253 1.00000
  Rh1 Rh 0.00410 0.00410 0.25000 1.00000
  Rh2 Rh 0.99590 0.99590 0.75000 1.00000
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