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Sm8Cu2Rh

Alexandria ALEX

Alex-ID: agm006017589 · Space group: Cm (#8)

Basic Information

Formula
Sm8Cu2Rh
Alex-ID
agm006017589
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
315.71
ų
Cell a
6.0951
Å
Cell b
7.8119
Å
Cell c
7.8119
Å
α angle
114.32
°
β angle
101.38
°
γ angle
101.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8Cu2Rh
Sm
8.00 · 72.7%
Cu
2.00 · 18.2%
Rh
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1654
eV/atom
Formation energy
-0.0654
eV/atom
Corrected total energy
-54.1792
eV
Raw total energy
-54.1792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0906
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C8_1400_spg5

Decomposition

Sm3Rh SmCu Sm

Computed at

2023-09-26 17:03:16

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: agm006017589).

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 agm006017589
data_agm006017589
_cell_length_a     6.09509
_cell_length_b     7.81189
_cell_length_c     7.81189
_cell_angle_alpha  114.31694
_cell_angle_beta   101.38392
_cell_angle_gamma  101.38391
_cell_volume       315.70977
_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 0.59548 0.34812 0.09143 1.00000
  Sm2 Sm 0.59548 0.09143 0.34812 1.00000
  Sm3 Sm 0.17822 0.36635 0.36635 1.00000
  Sm4 Sm 0.98724 0.20227 0.80211 1.00000
  Sm5 Sm 0.98724 0.80211 0.20227 1.00000
  Sm6 Sm 0.80160 0.63907 0.63907 1.00000
  Sm7 Sm 0.35952 0.91095 0.65661 1.00000
  Sm8 Sm 0.35952 0.65661 0.91095 1.00000
  Cu1 Cu 0.48826 0.69890 0.31085 1.00000
  Cu2 Cu 0.48826 0.31085 0.69890 1.00000
  Rh1 Rh 0.15884 0.00727 0.00727 1.00000
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