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Sm5Ho

Alexandria ALEX

Alex-ID: agm008168221 · Space group: Cm (#8)

Basic Information

Formula
Sm5Ho
Alex-ID
agm008168221
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
201.76
ų
Cell a
6.8577
Å
Cell b
6.8577
Å
Cell c
8.6072
Å
α angle
76.57
°
β angle
76.57
°
γ angle
30.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Ho
Sm
5.00 · 83.3%
Ho
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
0.0285
eV/atom
Corrected total energy
-28.0250
eV
Raw total energy
-28.0250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0281
eV
DOS at Fermi level
10.5981
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5_450_spg8

Decomposition

Sm2Ho7 Sm

Computed at

2024-05-15 16:33:26.051768

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: agm008168221).

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 agm008168221
data_agm008168221
_cell_length_a     6.85770
_cell_length_b     6.85770
_cell_length_c     8.60720
_cell_angle_alpha  76.56825
_cell_angle_beta   76.56825
_cell_angle_gamma  30.90280
_cell_volume       201.76071
_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 0.99974 0.99974 0.99827 1.00000
  Sm2 Sm 0.33267 0.33267 0.33258 1.00000
  Sm3 Sm 0.66775 0.66775 0.66898 1.00000
  Sm4 Sm 0.61127 0.61127 0.27551 1.00000
  Sm5 Sm 0.94405 0.94405 0.61266 1.00000
  Ho1 Ho 0.27785 0.27785 0.94533 1.00000
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