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Sm5Y2

Alexandria ALEX

Alex-ID: agm007802474 · Space group: C2/m (#12)

Basic Information

Formula
Sm5Y2
Alex-ID
agm007802474
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.09
ų
Cell a
8.0921
Å
Cell b
8.0921
Å
Cell c
8.8438
Å
α angle
68.59
°
β angle
68.59
°
γ angle
25.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Y2
Sm
5.00 · 71.4%
Y
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
0.0179
eV/atom
Corrected total energy
-36.4187
eV
Raw total energy
-36.4187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5992
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_217_spg12

Decomposition

Sm2Y Sm

Computed at

2024-05-10 19:34:51.568089

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: agm007802474).

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 agm007802474
data_agm007802474
_cell_length_a     8.09213
_cell_length_b     8.09213
_cell_length_c     8.84384
_cell_angle_alpha  68.58668
_cell_angle_beta   68.58668
_cell_angle_gamma  25.72716
_cell_volume       233.09368
_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 0.28580 0.28580 0.64321 1.00000
  Sm2 Sm 0.71420 0.71420 0.35679 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.57100 0.57100 0.78702 1.00000
  Sm5 Sm 0.42900 0.42900 0.21298 1.00000
  Y1 Y 0.85648 0.85648 0.92978 1.00000
  Y2 Y 0.14352 0.14352 0.07022 1.00000
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