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Sm3Y2Sc

Alexandria ALEX

Alex-ID: agm003407752 · Space group: C2/c (#15)

Basic Information

Formula
Sm3Y2Sc
Alex-ID
agm003407752
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
382.23
ų
Cell a
6.7432
Å
Cell b
6.7875
Å
Cell c
9.1292
Å
α angle
99.42
°
β angle
111.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Y2Sc
Sm
6.00 · 50.0%
Y
4.00 · 33.3%
Sc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1404
eV/atom
Formation energy
0.1364
eV/atom
Corrected total energy
-65.2197
eV
Raw total energy
-65.2197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
16.9948
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_853_spg15

Decomposition

Sm2Y SmY2 Sc

Computed at

2022-02-14 11:48:04.431786

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: agm003407752).

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 agm003407752
data_agm003407752
_cell_length_a     6.74321
_cell_length_b     6.78752
_cell_length_c     9.12924
_cell_angle_alpha  99.42022
_cell_angle_beta   111.67365
_cell_angle_gamma  90.00000
_cell_volume       382.23190
_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 0.73394 0.25000 0.00000 1.00000
  Sm2 Sm 0.26606 0.75000 1.00000 1.00000
  Sm3 Sm 0.08451 0.02563 0.28903 1.00000
  Sm4 Sm 0.79547 0.47437 0.71097 1.00000
  Sm5 Sm 0.20453 0.52563 0.28903 1.00000
  Sm6 Sm 0.91549 0.97437 0.71097 1.00000
  Y1 Y 0.74249 0.62305 0.34881 1.00000
  Y2 Y 0.60632 0.12305 0.34881 1.00000
  Y3 Y 0.39368 0.87695 0.65119 1.00000
  Y4 Y 0.25751 0.37695 0.65119 1.00000
  Sc1 Sc 0.73946 0.75000 1.00000 1.00000
  Sc2 Sc 0.26054 0.25000 0.00000 1.00000
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