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Sm8Te6Au

Alexandria ALEX

Alex-ID: agm072494871 · Space group: R-3 (#148)

Basic Information

Formula
Sm8Te6Au
Alex-ID
agm072494871
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
464.80
ų
Cell a
8.2027
Å
Cell b
8.2027
Å
Cell c
8.2027
Å
α angle
69.11
°
β angle
69.11
°
γ angle
69.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8Te6Au
Sm
8.00 · 53.3%
Te
6.00 · 40.0%
Au
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1098
eV/atom
Formation energy
-1.1298
eV/atom
Corrected total energy
-76.8631
eV
Raw total energy
-76.8631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6421
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Sm3Te2 Sm6Te5Au Sm

Computed at

2024-10-08 08:40:50.131342

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: agm072494871).

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 agm072494871
data_agm072494871
_cell_length_a     8.20267
_cell_length_b     8.20267
_cell_length_c     8.20267
_cell_angle_alpha  69.11112
_cell_angle_beta   69.11112
_cell_angle_gamma  69.11112
_cell_volume       464.80370
_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 0.32982 0.32982 0.32982 1.00000
  Sm2 Sm 0.67018 0.67018 0.67018 1.00000
  Sm3 Sm 0.82252 0.08689 0.34733 1.00000
  Sm4 Sm 0.34733 0.82252 0.08689 1.00000
  Sm5 Sm 0.08689 0.34733 0.82252 1.00000
  Sm6 Sm 0.17748 0.91311 0.65267 1.00000
  Sm7 Sm 0.65267 0.17748 0.91311 1.00000
  Sm8 Sm 0.91311 0.65267 0.17748 1.00000
  Te1 Te 0.07867 0.69148 0.46783 1.00000
  Te2 Te 0.46783 0.07867 0.69148 1.00000
  Te3 Te 0.69148 0.46783 0.07867 1.00000
  Te4 Te 0.92133 0.30852 0.53217 1.00000
  Te5 Te 0.53217 0.92133 0.30852 1.00000
  Te6 Te 0.30852 0.53217 0.92133 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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