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Sm3Mn2Rh7

Alexandria ALEX

Alex-ID: agm024700666 · Space group: R-3m (#166)

Basic Information

Formula
Sm3Mn2Rh7
Alex-ID
agm024700666
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
213.19
ų
Cell a
5.4051
Å
Cell b
5.4051
Å
Cell c
8.9835
Å
α angle
72.57
°
β angle
107.43
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Mn2Rh7
Sm
3.00 · 25.0%
Mn
2.00 · 16.7%
Rh
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
-0.5274
eV/atom
Corrected total energy
-90.2982
eV
Raw total energy
-90.2982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
8.1423
Total magnetisation
7.2562
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

SmRh2 MnRh Mn

Computed at

2025-05-17 01:49:09

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: agm024700666).

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 agm024700666
data_agm024700666
_cell_length_a     5.40506
_cell_length_b     5.40506
_cell_length_c     8.98351
_cell_angle_alpha  72.56887
_cell_angle_beta   107.43113
_cell_angle_gamma  120.03203
_cell_volume       213.19409
_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 0.00000 0.00000 1.00000
  Sm2 Sm 0.85992 0.14008 0.58015 1.00000
  Sm3 Sm 0.14008 0.85992 0.41985 1.00000
  Mn1 Mn 0.66625 0.33375 0.99873 1.00000
  Mn2 Mn 0.33375 0.66625 0.00127 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.41921 0.58079 0.76016 1.00000
  Rh3 Rh 0.41882 0.07834 0.76009 1.00000
  Rh4 Rh 0.92166 0.58118 0.76009 1.00000
  Rh5 Rh 0.58079 0.41921 0.23984 1.00000
  Rh6 Rh 0.07834 0.41882 0.23991 1.00000
  Rh7 Rh 0.58118 0.92166 0.23991 1.00000
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