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Sm2MnSi5Rh2

Alexandria ALEX

Alex-ID: agm047147997 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Sm2MnSi5Rh2
Alex-ID
agm047147997
Elements
4
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
331.53
ų
Cell a
8.2452
Å
Cell b
8.2452
Å
Cell c
8.2452
Å
α angle
140.11
°
β angle
106.69
°
γ angle
86.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2MnSi5Rh2
Sm
4.00 · 20.0%
Mn
2.00 · 10.0%
Si
10.00 · 50.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-0.8519
eV/atom
Corrected total energy
-137.9070
eV
Raw total energy
-137.9070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
11.5042
Total magnetisation
3.1882
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

Sm2Si3Rh Sm2Si5Rh3 MnSi

Computed at

2025-01-21 23:06:24

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: agm047147997).

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 agm047147997
data_agm047147997
_cell_length_a     8.24516
_cell_length_b     8.24516
_cell_length_c     8.24516
_cell_angle_alpha  140.11254
_cell_angle_beta   106.68741
_cell_angle_gamma  86.87838
_cell_volume       331.52688
_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 0.89729 0.63153 0.26576 1.00000
  Sm2 Sm 0.36577 0.13153 0.23424 1.00000
  Sm3 Sm 0.10271 0.36847 0.73424 1.00000
  Sm4 Sm 0.63423 0.86847 0.76576 1.00000
  Mn1 Mn 0.50000 0.25000 0.75000 1.00000
  Mn2 Mn 0.50000 0.75000 0.25000 1.00000
  Si1 Si 0.24289 0.90069 0.34220 1.00000
  Si2 Si 0.55849 0.40069 0.15780 1.00000
  Si3 Si 0.75711 0.09931 0.65780 1.00000
  Si4 Si 0.44151 0.59931 0.84220 1.00000
  Si5 Si 0.00000 0.75000 0.75000 1.00000
  Si6 Si 0.00000 0.25000 0.25000 1.00000
  Si7 Si 0.71224 0.46224 0.75000 1.00000
  Si8 Si 0.28776 0.53776 0.25000 1.00000
  Si9 Si 0.28776 0.03776 0.75000 1.00000
  Si10 Si 0.71224 0.96224 0.25000 1.00000
  Rh1 Rh 0.96026 0.85790 0.10236 1.00000
  Rh2 Rh 0.75553 0.35790 0.39764 1.00000
  Rh3 Rh 0.03974 0.14210 0.89764 1.00000
  Rh4 Rh 0.24447 0.64210 0.60236 1.00000
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