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Sm2Y

Alexandria ALEX

Alex-ID: agm017153327 · Space group: C2/c (#15)

Basic Information

Formula
Sm2Y
Alex-ID
agm017153327
Elements
2
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
398.90
ų
Cell a
9.5507
Å
Cell b
9.5507
Å
Cell c
6.2487
Å
α angle
89.85
°
β angle
90.15
°
γ angle
135.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Y
Sm
8.00 · 66.7%
Y
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
0.0176
eV/atom
Corrected total energy
-63.4295
eV
Raw total energy
-63.4295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0255
eV
DOS at Fermi level
16.9012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_156_spg14

Decomposition

Sm2Y

Computed at

2025-04-15 11:05:03

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: agm017153327).

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 agm017153327
data_agm017153327
_cell_length_a     9.55067
_cell_length_b     9.55067
_cell_length_c     6.24870
_cell_angle_alpha  89.85155
_cell_angle_beta   90.14845
_cell_angle_gamma  135.58475
_cell_volume       398.89891
_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 0.87502 0.87502 0.25000 1.00000
  Sm2 Sm 0.12498 0.12498 0.75000 1.00000
  Sm3 Sm 0.62517 0.62517 0.75000 1.00000
  Sm4 Sm 0.37483 0.37483 0.25000 1.00000
  Sm5 Sm 0.04182 0.70820 0.91755 1.00000
  Sm6 Sm 0.70820 0.04182 0.58245 1.00000
  Sm7 Sm 0.29180 0.95818 0.41755 1.00000
  Sm8 Sm 0.95818 0.29180 0.08245 1.00000
  Y1 Y 0.79178 0.45776 0.41629 1.00000
  Y2 Y 0.54224 0.20822 0.91629 1.00000
  Y3 Y 0.45776 0.79178 0.08371 1.00000
  Y4 Y 0.20822 0.54224 0.58371 1.00000
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