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SmY3Sc

Alexandria ALEX

Alex-ID: agm003705239 · Space group: C2/m (#12)

Basic Information

Formula
SmY3Sc
Alex-ID
agm003705239
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.71
ų
Cell a
3.5264
Å
Cell b
9.3134
Å
Cell c
12.6945
Å
α angle
114.71
°
β angle
81.85
°
γ angle
124.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmY3Sc
Sm
2.00 · 20.0%
Y
6.00 · 60.0%
Sc
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0488
eV/atom
Formation energy
0.0435
eV/atom
Corrected total energy
-60.4538
eV
Raw total energy
-60.4538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
15.9119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5522_spg12

Decomposition

Sm2Y7 SmY2 Sc

Computed at

2022-05-02 06:12:50.121095

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: agm003705239).

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 agm003705239
data_agm003705239
_cell_length_a     3.52641
_cell_length_b     9.31343
_cell_length_c     12.69455
_cell_angle_alpha  114.70753
_cell_angle_beta   81.84947
_cell_angle_gamma  124.72217
_cell_volume       308.71000
_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 0.00839 0.25385 0.74478 1.00000
  Sm2 Sm 0.99161 0.74615 0.25522 1.00000
  Y1 Y 0.02226 0.16491 0.45186 1.00000
  Y2 Y 0.99838 0.34962 0.05101 1.00000
  Y3 Y 0.00387 0.05409 0.15449 1.00000
  Y4 Y 0.97774 0.83509 0.54814 1.00000
  Y5 Y 0.99613 0.94591 0.84551 1.00000
  Y6 Y 0.00162 0.65038 0.94899 1.00000
  Sc1 Sc 0.00142 0.55026 0.64867 1.00000
  Sc2 Sc 0.99858 0.44974 0.35133 1.00000
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