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Sm2Al4Ag3Au

Alexandria ALEX

Alex-ID: agm004530275 · Space group: P-4m2 (#115)

Basic Information

Formula
Sm2Al4Ag3Au
Alex-ID
agm004530275
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
205.36
ų
Cell a
4.3758
Å
Cell b
4.3758
Å
Cell c
10.7247
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Al4Ag3Au
Sm
2.00 · 20.0%
Al
4.00 · 40.0%
Ag
3.00 · 30.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0333
eV/atom
Formation energy
-0.4244
eV/atom
Corrected total energy
-40.5048
eV
Raw total energy
-40.5048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
4.9847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Sm2(AlAg)5 Sm14Ag51 Sm2Al4AgAu3 Sm3Al7Ag2

Computed at

2022-06-21 01:15:41.199767

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: agm004530275).

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 agm004530275
data_agm004530275
_cell_length_a     4.37584
_cell_length_b     4.37584
_cell_length_c     10.72471
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.35634
_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 0.50000 0.00000 0.25234 1.00000
  Sm2 Sm 0.00000 0.50000 0.74766 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.63193 1.00000
  Al4 Al 0.00000 0.50000 0.36807 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.50000 0.00000 0.86621 1.00000
  Ag3 Ag 0.00000 0.50000 0.13379 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
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