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SmAlCu2

Alexandria ALEX

Alex-ID: agm003617618 · Space group: Pnma (#62)

Basic Information

Formula
SmAlCu2
Alex-ID
agm003617618
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
292.36
ų
Cell a
5.5814
Å
Cell b
6.5178
Å
Cell c
8.0366
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmAlCu2
Sm
4.00 · 25.0%
Al
4.00 · 25.0%
Cu
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0594
eV/atom
Formation energy
-0.2691
eV/atom
Corrected total energy
-71.4620
eV
Raw total energy
-71.4620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
10.7019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_50_spg62

Decomposition

SmAl2Cu3 SmAlCu SmCu2

Computed at

2022-04-14 03:10:25.981247

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: agm003617618).

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 agm003617618
data_agm003617618
_cell_length_a     5.58143
_cell_length_b     6.51775
_cell_length_c     8.03659
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       292.35778
_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 0.34425 0.25000 0.05748 1.00000
  Sm2 Sm 0.84425 0.75000 0.44252 1.00000
  Sm3 Sm 0.65575 0.75000 0.94252 1.00000
  Sm4 Sm 0.15575 0.25000 0.55748 1.00000
  Al1 Al 0.65438 0.25000 0.38778 1.00000
  Al2 Al 0.15438 0.75000 0.11222 1.00000
  Al3 Al 0.34562 0.75000 0.61222 1.00000
  Al4 Al 0.84562 0.25000 0.88778 1.00000
  Cu1 Cu 0.88715 0.05715 0.17281 1.00000
  Cu2 Cu 0.38715 0.94285 0.32719 1.00000
  Cu3 Cu 0.11285 0.55715 0.82719 1.00000
  Cu4 Cu 0.61285 0.44285 0.67281 1.00000
  Cu5 Cu 0.11285 0.94285 0.82719 1.00000
  Cu6 Cu 0.61285 0.05715 0.67281 1.00000
  Cu7 Cu 0.88715 0.44285 0.17281 1.00000
  Cu8 Cu 0.38715 0.55715 0.32719 1.00000
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