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Sm6YAl

Alexandria ALEX

Alex-ID: agm003764751 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Sm6YAl
Alex-ID
agm003764751
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
257.41
ų
Cell a
9.3411
Å
Cell b
8.6946
Å
Cell c
6.3802
Å
α angle
47.03
°
β angle
42.92
°
γ angle
57.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6YAl
Sm
6.00 · 75.0%
Y
1.00 · 12.5%
Al
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1502
eV/atom
Formation energy
0.0405
eV/atom
Corrected total energy
-38.2261
eV
Raw total energy
-38.2261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0259
eV
DOS at Fermi level
12.4101
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABC6_251_spg166

Decomposition

YAl Sm

Computed at

2022-04-22 03:42:31.853027

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: agm003764751).

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 agm003764751
data_agm003764751
_cell_length_a     9.34108
_cell_length_b     8.69461
_cell_length_c     6.38022
_cell_angle_alpha  47.03118
_cell_angle_beta   42.92054
_cell_angle_gamma  57.43086
_cell_volume       257.40692
_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 0.03785 0.43899 0.76050 1.00000
  Sm2 Sm 0.76259 0.96266 0.71376 1.00000
  Sm3 Sm 0.56075 0.23731 0.16407 1.00000
  Sm4 Sm 0.23741 0.03734 0.28624 1.00000
  Sm5 Sm 0.96215 0.56101 0.23950 1.00000
  Sm6 Sm 0.43925 0.76269 0.83593 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
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