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Sm2Y5Sc2

Alexandria ALEX

Alex-ID: agm009711997 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Y5Sc2
Alex-ID
agm009711997
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.50
ų
Cell a
6.1126
Å
Cell b
6.1126
Å
Cell c
14.4619
Å
α angle
68.42
°
β angle
68.42
°
γ angle
33.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Y5Sc2
Sm
2.00 · 22.2%
Y
5.00 · 55.6%
Sc
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0498
eV/atom
Formation energy
0.0446
eV/atom
Corrected total energy
-54.0244
eV
Raw total energy
-54.0244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3185
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_544_spg2

Decomposition

Sm2Y7 SmY2 Sc

Computed at

2024-07-13 10:29:12.201986

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: agm009711997).

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 agm009711997
data_agm009711997
_cell_length_a     6.11256
_cell_length_b     6.11256
_cell_length_c     14.46190
_cell_angle_alpha  68.41793
_cell_angle_beta   68.41793
_cell_angle_gamma  33.66060
_cell_volume       276.49987
_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 0.78271 0.78271 0.38416 1.00000
  Sm2 Sm 0.21729 0.21729 0.61584 1.00000
  Y1 Y 0.64914 0.64914 0.84779 1.00000
  Y2 Y 0.35086 0.35086 0.15221 1.00000
  Y3 Y 0.43380 0.43380 0.73250 1.00000
  Y4 Y 0.56620 0.56620 0.26750 1.00000
  Y5 Y 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.12304 0.12304 0.05266 1.00000
  Sc2 Sc 0.87696 0.87696 0.94734 1.00000
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