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Sm2Ho5

Alexandria ALEX

Alex-ID: agm007768554 · Space group: C2/c (#15)

Basic Information

Formula
Sm2Ho5
Alex-ID
agm007768554
Elements
2
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
450.86
ų
Cell a
8.4581
Å
Cell b
8.4581
Å
Cell c
9.1970
Å
α angle
84.63
°
β angle
84.63
°
γ angle
43.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ho5
Sm
4.00 · 28.6%
Ho
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
0.0130
eV/atom
Corrected total energy
-64.4973
eV
Raw total energy
-64.4973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
24.1342
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B5_133_spg15

Decomposition

Sm2Ho7 Sm

Computed at

2024-05-05 15:20:33.135017

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: agm007768554).

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 agm007768554
data_agm007768554
_cell_length_a     8.45809
_cell_length_b     8.45809
_cell_length_c     9.19702
_cell_angle_alpha  84.63064
_cell_angle_beta   84.63064
_cell_angle_gamma  43.53182
_cell_volume       450.86038
_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 0.40500 0.73961 0.39276 1.00000
  Sm2 Sm 0.26039 0.59500 0.10724 1.00000
  Sm3 Sm 0.59500 0.26039 0.60724 1.00000
  Sm4 Sm 0.73961 0.40500 0.89276 1.00000
  Ho1 Ho 0.02069 0.69060 0.46471 1.00000
  Ho2 Ho 0.30940 0.97931 0.03529 1.00000
  Ho3 Ho 0.54793 0.88071 0.67855 1.00000
  Ho4 Ho 0.11929 0.45207 0.82145 1.00000
  Ho5 Ho 0.45207 0.11929 0.32145 1.00000
  Ho6 Ho 0.88071 0.54793 0.17855 1.00000
  Ho7 Ho 0.69060 0.02069 0.96471 1.00000
  Ho8 Ho 0.97931 0.30940 0.53529 1.00000
  Ho9 Ho 0.83474 0.16526 0.25000 1.00000
  Ho10 Ho 0.16526 0.83474 0.75000 1.00000
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