Navigation

HEAS Data Platform · Materials Science Database

SmY7Al4

Alexandria ALEX

Alex-ID: agm003665254 · Space group: C2/m (#12)

Basic Information

Formula
SmY7Al4
Alex-ID
agm003665254
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
330.43
ų
Cell a
5.4973
Å
Cell b
9.1274
Å
Cell c
7.4762
Å
α angle
77.69
°
β angle
68.43
°
γ angle
72.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmY7Al4
Sm
1.00 · 8.3%
Y
7.00 · 58.3%
Al
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2275
eV/atom
Formation energy
-0.0831
eV/atom
Corrected total energy
-65.9438
eV
Raw total energy
-65.9438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
12.6730
Total magnetisation
0.3534
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

YAl Y2Al Sm

Computed at

2022-04-08 15:02:26.458922

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: agm003665254).

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 agm003665254
data_agm003665254
_cell_length_a     5.49732
_cell_length_b     9.12742
_cell_length_c     7.47623
_cell_angle_alpha  77.68666
_cell_angle_beta   68.42903
_cell_angle_gamma  72.47370
_cell_volume       330.43120
_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 0.00000 1.00000
  Y1 Y 0.78735 0.87777 0.54752 1.00000
  Y2 Y 0.21265 0.12223 0.45248 1.00000
  Y3 Y 0.06569 0.61203 0.25659 1.00000
  Y4 Y 0.93431 0.38797 0.74341 1.00000
  Y5 Y 0.30077 0.64225 0.75621 1.00000
  Y6 Y 0.50000 0.00000 0.00000 1.00000
  Y7 Y 0.69923 0.35775 0.24379 1.00000
  Al1 Al 0.55468 0.23584 0.65480 1.00000
  Al2 Al 0.44532 0.76416 0.34520 1.00000
  Al3 Al 0.67728 0.66882 0.97663 1.00000
  Al4 Al 0.32272 0.33118 0.02337 1.00000
Get direct link