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Sm5Y3

Alexandria ALEX

Alex-ID: agm016401577 · Space group: C2/m (#12)

Basic Information

Formula
Sm5Y3
Alex-ID
agm016401577
Elements
2
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.71
ų
Cell a
12.2164
Å
Cell b
12.2164
Å
Cell c
6.2579
Å
α angle
75.18
°
β angle
104.82
°
γ angle
162.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Y3
Sm
5.00 · 62.5%
Y
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-0.0013
eV/atom
Corrected total energy
-43.0175
eV
Raw total energy
-43.0175
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0354
eV
DOS at Fermi level
9.3518
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_368_spg5

Decomposition

Sm2Y SmY2

Computed at

2024-12-24 01:18:54

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: agm016401577).

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 agm016401577
data_agm016401577
_cell_length_a     12.21641
_cell_length_b     12.21641
_cell_length_c     6.25795
_cell_angle_alpha  75.18028
_cell_angle_beta   104.81972
_cell_angle_gamma  162.93732
_cell_volume       264.71020
_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 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.37520 0.62480 0.70986 1.00000
  Sm3 Sm 0.62480 0.37520 0.29014 1.00000
  Sm4 Sm 0.25030 0.74970 0.25085 1.00000
  Sm5 Sm 0.74970 0.25030 0.74915 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.12479 0.87521 0.78966 1.00000
  Y3 Y 0.87521 0.12479 0.21034 1.00000
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