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Sm5Y4

Alexandria ALEX

Alex-ID: agm009336502 · Space group: C2/m (#12)

Basic Information

Formula
Sm5Y4
Alex-ID
agm009336502
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
297.39
ų
Cell a
6.2364
Å
Cell b
6.2364
Å
Cell c
10.7998
Å
α angle
73.28
°
β angle
73.28
°
γ angle
48.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Y4
Sm
5.00 · 55.6%
Y
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
0.0177
eV/atom
Corrected total energy
-49.3104
eV
Raw total energy
-49.3104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2729
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_97_spg12

Decomposition

Sm2Y SmY2

Computed at

2024-05-10 20:30:22.183938

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: agm009336502).

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 agm009336502
data_agm009336502
_cell_length_a     6.23638
_cell_length_b     6.23638
_cell_length_c     10.79980
_cell_angle_alpha  73.27924
_cell_angle_beta   73.27924
_cell_angle_gamma  48.25130
_cell_volume       297.39449
_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 0.66649 0.66649 0.27794 1.00000
  Sm2 Sm 0.33351 0.33351 0.72206 1.00000
  Sm3 Sm 0.00048 0.00048 0.16632 1.00000
  Sm4 Sm 0.99952 0.99952 0.83368 1.00000
  Sm5 Sm 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.66667 0.66667 0.61156 1.00000
  Y2 Y 0.33333 0.33333 0.38844 1.00000
  Y3 Y 0.66689 0.66689 0.94419 1.00000
  Y4 Y 0.33311 0.33311 0.05581 1.00000
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