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Sm2Ho(ErRh)2

Alexandria ALEX

Alex-ID: agm017462193 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Ho(ErRh)2
Alex-ID
agm017462193
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.82
ų
Cell a
6.3518
Å
Cell b
6.3518
Å
Cell c
8.9709
Å
α angle
64.97
°
β angle
115.03
°
γ angle
145.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ho(ErRh)2
Sm
2.00 · 28.6%
Ho
1.00 · 14.3%
Er
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-0.5764
eV/atom
Corrected total energy
-41.8888
eV
Raw total energy
-41.8888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9256
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D2_491_spg2

Decomposition

Sm3Rh Er5Rh3 Ho5Rh3 Sm

Computed at

2025-03-12 23:30:07

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: agm017462193).

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 agm017462193
data_agm017462193
_cell_length_a     6.35180
_cell_length_b     6.35180
_cell_length_c     8.97091
_cell_angle_alpha  64.96508
_cell_angle_beta   115.03492
_cell_angle_gamma  145.49028
_cell_volume       183.82265
_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 0.33584 0.66416 0.19427 1.00000
  Sm2 Sm 0.66416 0.33584 0.80573 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.11732 0.88268 0.43027 1.00000
  Er2 Er 0.88268 0.11732 0.56973 1.00000
  Rh1 Rh 0.67341 0.32659 0.24234 1.00000
  Rh2 Rh 0.32659 0.67341 0.75766 1.00000
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