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Sm6RhSe5

Alexandria ALEX

Alex-ID: agm006122913 · Space group: C2/m (#12)

Basic Information

Formula
Sm6RhSe5
Alex-ID
agm006122913
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
310.25
ų
Cell a
7.2232
Å
Cell b
7.2674
Å
Cell c
7.2494
Å
α angle
59.92
°
β angle
80.33
°
γ angle
70.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6RhSe5
Rh
1.00 · 8.3%
Se
5.00 · 41.7%
Sm
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6421
eV/atom
Corrected total energy
-72.8508
eV
Raw total energy
-72.8508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7799
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_185_spg12

Decomposition

Sm6RhSe5

Computed at

2023-09-07 03:29:50.340862

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: agm006122913).

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 agm006122913
data_agm006122913
_cell_length_a     7.22316
_cell_length_b     7.26738
_cell_length_c     7.24944
_cell_angle_alpha  59.91813
_cell_angle_beta   80.33001
_cell_angle_gamma  70.42035
_cell_volume       310.25117
_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
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.17358 0.65283 1.00000
  Se2 Se 0.00000 0.33430 0.33140 1.00000
  Se3 Se 0.50000 0.50000 0.00000 1.00000
  Se4 Se 0.00000 0.66570 0.66860 1.00000
  Se5 Se 0.50000 0.82642 0.34717 1.00000
  Sm1 Sm 0.76092 0.07891 0.32029 1.00000
  Sm2 Sm 0.23908 0.60080 0.32029 1.00000
  Sm3 Sm 0.24389 0.23934 0.00000 1.00000
  Sm4 Sm 0.75611 0.76066 1.00000 1.00000
  Sm5 Sm 0.76092 0.39920 0.67971 1.00000
  Sm6 Sm 0.23908 0.92109 0.67971 1.00000
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