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SmSi2Sn2Au7

Alexandria ALEX

Alex-ID: agm004591850 · Space group: C2/m (#12)

Basic Information

Formula
SmSi2Sn2Au7
Alex-ID
agm004591850
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.39
ų
Cell a
4.6894
Å
Cell b
4.6894
Å
Cell c
12.1807
Å
α angle
89.51
°
β angle
89.51
°
γ angle
95.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmSi2Sn2Au7
Sm
1.00 · 8.3%
Si
2.00 · 16.7%
Sn
2.00 · 16.7%
Au
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1321
eV/atom
Formation energy
-0.2000
eV/atom
Corrected total energy
-48.9163
eV
Raw total energy
-48.9163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
4.0021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_163_spg12

Decomposition

Sm(SiAu2)2 Au SnAu

Computed at

2022-06-26 05:16:54.627478

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: agm004591850).

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 agm004591850
data_agm004591850
_cell_length_a     4.68945
_cell_length_b     4.68945
_cell_length_c     12.18068
_cell_angle_alpha  89.51070
_cell_angle_beta   89.51070
_cell_angle_gamma  95.97719
_cell_volume       266.38639
_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 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.63859 0.63859 0.77227 1.00000
  Si2 Si 0.36141 0.36141 0.22773 1.00000
  Sn1 Sn 0.88099 0.88099 0.36973 1.00000
  Sn2 Sn 0.11901 0.11901 0.63027 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.33046 0.33046 0.42689 1.00000
  Au3 Au 0.66954 0.66954 0.57311 1.00000
  Au4 Au 0.90001 0.49058 0.17437 1.00000
  Au5 Au 0.49058 0.90001 0.17437 1.00000
  Au6 Au 0.50942 0.09999 0.82563 1.00000
  Au7 Au 0.09999 0.50942 0.82563 1.00000
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