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Sm5Y5Ho2

Alexandria ALEX

Alex-ID: agm003373628 · Space group: C2/m (#12)

Basic Information

Formula
Sm5Y5Ho2
Alex-ID
agm003373628
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
391.44
ų
Cell a
5.0775
Å
Cell b
8.0146
Å
Cell c
11.3394
Å
α angle
115.11
°
β angle
90.00
°
γ angle
108.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Y5Ho2
Sm
5.00 · 41.7%
Y
5.00 · 41.7%
Ho
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
0.0194
eV/atom
Corrected total energy
-64.8570
eV
Raw total energy
-64.8570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
16.6682
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Sm3(Y2Ho)2 Sm2Y

Computed at

2022-02-08 22:17:52.305747

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: agm003373628).

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 agm003373628
data_agm003373628
_cell_length_a     5.07754
_cell_length_b     8.01455
_cell_length_c     11.33945
_cell_angle_alpha  115.10895
_cell_angle_beta   90.00000
_cell_angle_gamma  108.46768
_cell_volume       391.44194
_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 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.66655 0.33310 0.99939 1.00000
  Sm3 Sm 0.58255 0.16510 0.24977 1.00000
  Sm4 Sm 0.41745 0.83490 0.75023 1.00000
  Sm5 Sm 0.33345 0.66690 0.00061 1.00000
  Y1 Y 0.16646 0.33292 0.50033 1.00000
  Y2 Y 0.74886 0.49773 0.74896 1.00000
  Y3 Y 0.25114 0.50227 0.25104 1.00000
  Y4 Y 0.83354 0.66708 0.49967 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.08336 0.16671 0.75010 1.00000
  Ho2 Ho 0.91664 0.83329 0.24990 1.00000
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