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SmSn2Au7

Alexandria ALEX

Alex-ID: agm003513697 · Space group: Cmmm (#65)

Basic Information

Formula
SmSn2Au7
Alex-ID
agm003513697
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
234.38
ų
Cell a
3.9907
Å
Cell b
6.9488
Å
Cell c
9.1383
Å
α angle
112.35
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmSn2Au7
Sm
1.00 · 10.0%
Sn
2.00 · 20.0%
Au
7.00 · 70.0%

Energy & Stability

Energy above hull
0.1189
eV/atom
Formation energy
-0.2471
eV/atom
Corrected total energy
-38.1422
eV
Raw total energy
-38.1422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
2.6091
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_228_spg65

Decomposition

Sm14Au51 SnAu Au

Computed at

2022-03-13 08:30:29.319359

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: agm003513697).

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 agm003513697
data_agm003513697
_cell_length_a     3.99071
_cell_length_b     6.94879
_cell_length_c     9.13831
_cell_angle_alpha  112.34612
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.38074
_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
  Sn1 Sn 0.50000 0.73995 0.47990 1.00000
  Sn2 Sn 0.50000 0.26005 0.52010 1.00000
  Au1 Au 0.00000 0.62405 0.24809 1.00000
  Au2 Au 0.00000 0.37595 0.75191 1.00000
  Au3 Au 0.50000 0.68902 0.77586 1.00000
  Au4 Au 0.50000 0.31098 0.22414 1.00000
  Au5 Au 0.50000 0.91317 0.22414 1.00000
  Au6 Au 0.50000 0.08683 0.77586 1.00000
  Au7 Au 0.50000 0.50000 0.00000 1.00000
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