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Sm4Au

Alexandria ALEX

Alex-ID: agm006185045 · Space group: Pm-3m (#221)

Basic Information

Formula
Sm4Au
Alex-ID
agm006185045
Elements
2
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
183.46
ų
Cell a
5.6822
Å
Cell b
5.6822
Å
Cell c
5.6822
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Au
Au
1.00 · 20.0%
Sm
4.00 · 80.0%

Energy & Stability

Energy above hull
0.3365
eV/atom
Formation energy
-0.0088
eV/atom
Corrected total energy
-22.2157
eV
Raw total energy
-22.2157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7871
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4_91_spg221

Decomposition

Sm2Au Sm

Computed at

2023-09-28 10:58:54

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: agm006185045).

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 agm006185045
data_agm006185045
_cell_length_a     5.68217
_cell_length_b     5.68217
_cell_length_c     5.68217
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       183.46059
_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
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Sm4 Sm 0.50000 0.50000 0.00000 1.00000
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