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Sm3Y4Ho5

Alexandria ALEX

Alex-ID: agm003382425 · Space group: C2/m (#12)

Basic Information

Formula
Sm3Y4Ho5
Alex-ID
agm003382425
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
393.36
ų
Cell a
5.9119
Å
Cell b
8.5190
Å
Cell c
9.6470
Å
α angle
105.66
°
β angle
72.16
°
γ angle
69.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Y4Ho5
Sm
3.00 · 25.0%
Y
4.00 · 33.3%
Ho
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2384
eV/atom
Formation energy
0.2328
eV/atom
Corrected total energy
-60.1214
eV
Raw total energy
-60.1214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
19.7482
Total magnetisation
0.3118
μB

Additional Information

Prototype ID

A3B4C5_46_spg12

Decomposition

Sm3(Y2Ho)2 Y5Ho SmHo5

Computed at

2022-02-12 09:36:27.196494

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: agm003382425).

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 agm003382425
data_agm003382425
_cell_length_a     5.91190
_cell_length_b     8.51902
_cell_length_c     9.64695
_cell_angle_alpha  105.65771
_cell_angle_beta   72.15680
_cell_angle_gamma  69.69713
_cell_volume       393.35829
_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 0.52370 0.68508 0.26751 1.00000
  Sm2 Sm 0.00000 0.50000 0.50000 1.00000
  Sm3 Sm 0.47630 0.31492 0.73249 1.00000
  Y1 Y 0.85871 0.22231 0.06026 1.00000
  Y2 Y 0.16843 0.04120 0.62195 1.00000
  Y3 Y 0.83157 0.95880 0.37805 1.00000
  Y4 Y 0.14129 0.77769 0.93974 1.00000
  Ho1 Ho 0.62375 0.94975 0.80276 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Ho3 Ho 0.21412 0.45843 0.11332 1.00000
  Ho4 Ho 0.78588 0.54157 0.88668 1.00000
  Ho5 Ho 0.37625 0.05025 0.19724 1.00000
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