Navigation

HEAS Data Platform · Materials Science Database

Sm2(YSc)3

Alexandria ALEX

Alex-ID: agm005577288 · Space group: C2/m (#12)

Basic Information

Formula
Sm2(YSc)3
Alex-ID
agm005577288
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
236.03
ų
Cell a
3.5078
Å
Cell b
6.0146
Å
Cell c
11.7051
Å
α angle
75.34
°
β angle
81.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2(YSc)3
Sm
2.00 · 25.0%
Y
3.00 · 37.5%
Sc
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0392
eV/atom
Formation energy
0.0353
eV/atom
Corrected total energy
-47.5484
eV
Raw total energy
-47.5484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
12.9878
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_294_spg12

Decomposition

Sm2Y SmY2 Sc

Computed at

2023-06-06 05:50:59.168445

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: agm005577288).

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 agm005577288
data_agm005577288
_cell_length_a     3.50778
_cell_length_b     6.01459
_cell_length_c     11.70511
_cell_angle_alpha  75.34028
_cell_angle_beta   81.38244
_cell_angle_gamma  89.99956
_cell_volume       236.03030
_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 0.25419 0.25944 0.49163 1.00000
  Sm2 Sm 0.74581 0.74056 0.50837 1.00000
  Y1 Y 0.62254 0.96423 0.75495 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
  Y3 Y 0.37746 0.03577 0.24505 1.00000
  Sc1 Sc 0.12235 0.45589 0.75533 1.00000
  Sc2 Sc 0.87765 0.54411 0.24467 1.00000
  Sc3 Sc 0.00000 0.00000 0.00000 1.00000
Get direct link