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Sm8Al2Cu

Alexandria ALEX

Alex-ID: agm005945274 · Space group: Immm (#71)

Basic Information

Formula
Sm8Al2Cu
Alex-ID
agm005945274
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
312.79
ų
Cell a
5.0829
Å
Cell b
8.6398
Å
Cell c
8.7080
Å
α angle
119.74
°
β angle
106.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8Al2Cu
Sm
8.00 · 72.7%
Al
2.00 · 18.2%
Cu
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1311
eV/atom
Formation energy
-0.0479
eV/atom
Corrected total energy
-49.9657
eV
Raw total energy
-49.9657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0205
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C8_280_spg71

Decomposition

SmAl Sm SmCu

Computed at

2023-09-24 12:03:13

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: agm005945274).

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 agm005945274
data_agm005945274
_cell_length_a     5.08291
_cell_length_b     8.63982
_cell_length_c     8.70800
_cell_angle_alpha  119.74027
_cell_angle_beta   106.94018
_cell_angle_gamma  90.00037
_cell_volume       312.79062
_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 0.65764 0.87638 0.31466 1.00000
  Sm2 Sm 0.34236 0.56171 0.68533 1.00000
  Sm3 Sm 0.13401 0.13341 0.26682 1.00000
  Sm4 Sm 0.00000 0.32642 0.00000 1.00000
  Sm5 Sm 0.86599 0.86659 0.73318 1.00000
  Sm6 Sm 0.65764 0.43829 0.31467 1.00000
  Sm7 Sm 0.34236 0.12362 0.68534 1.00000
  Sm8 Sm 1.00000 0.67358 1.00000 1.00000
  Al1 Al 0.19825 0.69820 0.39638 1.00000
  Al2 Al 0.80175 0.30180 0.60362 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
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