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Sm2Ho2ScRh2

Alexandria ALEX

Alex-ID: agm024321528 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Ho2ScRh2
Alex-ID
agm024321528
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
176.21
ų
Cell a
6.2608
Å
Cell b
6.2608
Å
Cell c
8.7848
Å
α angle
65.26
°
β angle
114.74
°
γ angle
145.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ho2ScRh2
Sm
2.00 · 28.6%
Ho
2.00 · 28.6%
Sc
1.00 · 14.3%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-0.5578
eV/atom
Corrected total energy
-43.5429
eV
Raw total energy
-43.5429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3808
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C2D2_69_spg12

Decomposition

Ho5Rh3 HoScRh Sm ScRh

Computed at

2025-05-28 09:18:32

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: agm024321528).

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 agm024321528
data_agm024321528
_cell_length_a     6.26083
_cell_length_b     6.26083
_cell_length_c     8.78484
_cell_angle_alpha  65.25672
_cell_angle_beta   114.74328
_cell_angle_gamma  145.29211
_cell_volume       176.21201
_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 0.66262 0.33738 0.81173 1.00000
  Sm2 Sm 0.33738 0.66262 0.18827 1.00000
  Ho1 Ho 0.11555 0.88445 0.42740 1.00000
  Ho2 Ho 0.88445 0.11555 0.57260 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.66577 0.33423 0.22962 1.00000
  Rh2 Rh 0.33423 0.66577 0.77038 1.00000
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