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Sm3Al4Au7

Alexandria ALEX

Alex-ID: agm005702476 · Space group: C2/m (#12)

Basic Information

Formula
Sm3Al4Au7
Alex-ID
agm005702476
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.22
ų
Cell a
4.4174
Å
Cell b
8.5424
Å
Cell c
8.5696
Å
α angle
67.62
°
β angle
75.06
°
γ angle
75.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Al4Au7
Sm
3.00 · 21.4%
Al
4.00 · 28.6%
Au
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0455
eV/atom
Formation energy
-0.6827
eV/atom
Corrected total energy
-61.6517
eV
Raw total energy
-61.6517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
8.2491
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

Sm3Al3Au8 SmAu2 Sm(AlAu)2

Computed at

2023-06-29 15:52:22.846663

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: agm005702476).

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 agm005702476
data_agm005702476
_cell_length_a     4.41737
_cell_length_b     8.54236
_cell_length_c     8.56958
_cell_angle_alpha  67.62150
_cell_angle_beta   75.06426
_cell_angle_gamma  75.01556
_cell_volume       284.21963
_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 0.31810 0.18745 0.17634 1.00000
  Sm2 Sm 0.68190 0.81255 0.82366 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.67427 0.46299 0.18848 1.00000
  Al2 Al 0.32573 0.53701 0.81152 1.00000
  Al3 Al 0.87205 0.90724 0.34866 1.00000
  Al4 Al 0.12795 0.09276 0.65134 1.00000
  Au1 Au 0.31601 0.81580 0.55219 1.00000
  Au2 Au 0.50169 0.22666 0.76997 1.00000
  Au3 Au 0.86006 0.37698 0.90290 1.00000
  Au4 Au 0.68399 0.18420 0.44781 1.00000
  Au5 Au 0.13994 0.62302 0.09710 1.00000
  Au6 Au 0.00000 0.00000 0.00000 1.00000
  Au7 Au 0.49831 0.77334 0.23003 1.00000
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