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Sm(YHo)2

Alexandria ALEX

Alex-ID: agm003386545 · Space group: C2/m (#12)

Basic Information

Formula
Sm(YHo)2
Alex-ID
agm003386545
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.35
ų
Cell a
5.8432
Å
Cell b
6.8489
Å
Cell c
9.8294
Å
α angle
97.93
°
β angle
72.71
°
γ angle
64.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(YHo)2
Sm
2.00 · 20.0%
Y
4.00 · 40.0%
Ho
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1281
eV/atom
Formation energy
0.1226
eV/atom
Corrected total energy
-52.3876
eV
Raw total energy
-52.3876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
20.9346
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2_18_spg15

Decomposition

Sm3(Y2Ho)2 Y5Ho SmHo5

Computed at

2022-02-12 02:49:22.941123

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: agm003386545).

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 agm003386545
data_agm003386545
_cell_length_a     5.84322
_cell_length_b     6.84892
_cell_length_c     9.82943
_cell_angle_alpha  97.92815
_cell_angle_beta   72.70864
_cell_angle_gamma  64.74932
_cell_volume       323.35084
_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 0.29783 0.25223 0.15210 1.00000
  Sm2 Sm 0.70217 0.74777 0.84790 1.00000
  Y1 Y 0.68947 0.25758 0.36348 1.00000
  Y2 Y 0.31053 0.74242 0.63652 1.00000
  Y3 Y 0.07675 0.77698 0.06953 1.00000
  Y4 Y 0.92325 0.22302 0.93047 1.00000
  Ho1 Ho 0.10888 0.23827 0.54397 1.00000
  Ho2 Ho 0.89112 0.76173 0.45603 1.00000
  Ho3 Ho 0.47872 0.28113 0.76143 1.00000
  Ho4 Ho 0.52128 0.71887 0.23857 1.00000
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