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Sm2Ho2ThRh2

Alexandria ALEX

Alex-ID: agm016248570 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Ho2ThRh2
Alex-ID
agm016248570
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
187.38
ų
Cell a
6.4475
Å
Cell b
6.4475
Å
Cell c
8.9930
Å
α angle
63.52
°
β angle
116.48
°
γ angle
145.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ho2ThRh2
Sm
2.00 · 28.6%
Ho
2.00 · 28.6%
Th
1.00 · 14.3%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-0.5656
eV/atom
Corrected total energy
-44.6885
eV
Raw total energy
-44.6885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0407
eV
DOS at Fermi level
9.4393
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB2C2D2_67_spg12

Decomposition

Ho7Rh3 Ho5Rh3 Sm ThRh

Computed at

2025-05-28 00:03:38

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: agm016248570).

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 agm016248570
data_agm016248570
_cell_length_a     6.44752
_cell_length_b     6.44752
_cell_length_c     8.99296
_cell_angle_alpha  63.51729
_cell_angle_beta   116.48271
_cell_angle_gamma  145.47200
_cell_volume       187.37535
_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 0.34215 0.65785 0.19196 1.00000
  Sm2 Sm 0.65785 0.34215 0.80804 1.00000
  Ho1 Ho 0.12052 0.87948 0.44293 1.00000
  Ho2 Ho 0.87948 0.12052 0.55707 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.66121 0.33879 0.23080 1.00000
  Rh2 Rh 0.33879 0.66121 0.76920 1.00000
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