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Sm3Y8

Alexandria ALEX

Alex-ID: agm007806029 · Space group: C2/m (#12)

Basic Information

Formula
Sm3Y8
Alex-ID
agm007806029
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
358.47
ų
Cell a
8.0206
Å
Cell b
8.0206
Å
Cell c
14.7888
Å
α angle
60.86
°
β angle
60.86
°
γ angle
25.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Y8
Sm
3.00 · 27.3%
Y
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
0.0182
eV/atom
Corrected total energy
-65.6754
eV
Raw total energy
-65.6753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8_97_spg12

Decomposition

Sm2Y7 SmY2

Computed at

2024-05-17 08:42:42.121003

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: agm007806029).

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 agm007806029
data_agm007806029
_cell_length_a     8.02064
_cell_length_b     8.02064
_cell_length_c     14.78876
_cell_angle_alpha  60.86403
_cell_angle_beta   60.86403
_cell_angle_gamma  25.78069
_cell_volume       358.46806
_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 0.50000 1.00000
  Sm2 Sm 0.90914 0.90914 0.13696 1.00000
  Sm3 Sm 0.09086 0.09086 0.86304 1.00000
  Y1 Y 0.72674 0.72674 0.40906 1.00000
  Y2 Y 0.27326 0.27326 0.59094 1.00000
  Y3 Y 0.54584 0.54584 0.68107 1.00000
  Y4 Y 0.45416 0.45416 0.31893 1.00000
  Y5 Y 0.81823 0.81823 0.77302 1.00000
  Y6 Y 0.18177 0.18177 0.22698 1.00000
  Y7 Y 0.63650 0.63650 0.04476 1.00000
  Y8 Y 0.36350 0.36350 0.95524 1.00000
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