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Sm4Y3

Alexandria ALEX

Alex-ID: agm007889708 · Space group: C2/m (#12)

Basic Information

Formula
Sm4Y3
Alex-ID
agm007889708
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.47
ų
Cell a
6.2392
Å
Cell b
6.2392
Å
Cell c
8.0533
Å
α angle
82.57
°
β angle
97.43
°
γ angle
131.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Y3
Sm
4.00 · 57.1%
Y
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
0.0190
eV/atom
Corrected total energy
-38.1502
eV
Raw total energy
-38.1502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9458
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_20_spg191

Decomposition

Sm2Y SmY2

Computed at

2025-04-19 13:32:59

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: agm007889708).

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 agm007889708
data_agm007889708
_cell_length_a     6.23924
_cell_length_b     6.23924
_cell_length_c     8.05331
_cell_angle_alpha  82.56697
_cell_angle_beta   97.43303
_cell_angle_gamma  131.76485
_cell_volume       231.47443
_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 0.57166 0.42834 0.71446 1.00000
  Sm2 Sm 0.85720 0.14280 0.57128 1.00000
  Sm3 Sm 0.14280 0.85720 0.42872 1.00000
  Sm4 Sm 0.42834 0.57166 0.28554 1.00000
  Y1 Y 0.71391 0.28609 0.14223 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Y3 Y 0.28609 0.71391 0.85777 1.00000
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