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Sm4Y5

Alexandria ALEX

Alex-ID: agm009285976 · Space group: C2/m (#12)

Basic Information

Formula
Sm4Y5
Alex-ID
agm009285976
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.64
ų
Cell a
8.0354
Å
Cell b
8.0354
Å
Cell c
10.7992
Å
α angle
76.93
°
β angle
76.93
°
γ angle
25.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Y5
Sm
4.00 · 44.4%
Y
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
0.0140
eV/atom
Corrected total energy
-51.0831
eV
Raw total energy
-51.0831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4166
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_102_spg12

Decomposition

Sm2Y SmY2

Computed at

2024-05-17 07:38:34.994534

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: agm009285976).

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 agm009285976
data_agm009285976
_cell_length_a     8.03542
_cell_length_b     8.03542
_cell_length_c     10.79922
_cell_angle_alpha  76.93279
_cell_angle_beta   76.93279
_cell_angle_gamma  25.84132
_cell_volume       295.64199
_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 0.66604 0.66604 0.27838 1.00000
  Sm2 Sm 0.33396 0.33396 0.72162 1.00000
  Sm3 Sm 0.00075 0.00075 0.16676 1.00000
  Sm4 Sm 0.99925 0.99925 0.83324 1.00000
  Y1 Y 0.66723 0.66723 0.61107 1.00000
  Y2 Y 0.33277 0.33277 0.38893 1.00000
  Y3 Y 0.66658 0.66658 0.94402 1.00000
  Y4 Y 0.33342 0.33342 0.05598 1.00000
  Y5 Y 0.00000 0.00000 0.50000 1.00000
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