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Sm6Os2Au

Alexandria ALEX

Alex-ID: agm005805833 · Space group: Immm (#71)

Basic Information

Formula
Sm6Os2Au
Alex-ID
agm005805833
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
484.23
ų
Cell a
8.5825
Å
Cell b
8.5825
Å
Cell c
8.5825
Å
α angle
104.80
°
β angle
112.19
°
γ angle
111.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Os2Au
Sm
12.00 · 66.7%
Os
4.00 · 22.2%
Au
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0484
eV/atom
Formation energy
-0.2699
eV/atom
Corrected total energy
-113.0141
eV
Raw total energy
-113.0141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
16.2890
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Sm5OsAu2 Sm5Os2 SmOs2

Computed at

2023-07-09 14:31:32.835514

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: agm005805833).

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 agm005805833
data_agm005805833
_cell_length_a     8.58249
_cell_length_b     8.58249
_cell_length_c     8.58249
_cell_angle_alpha  104.79644
_cell_angle_beta   112.18678
_cell_angle_gamma  111.52993
_cell_volume       484.23076
_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 0.54227 0.72438 0.81789 1.00000
  Sm2 Sm 0.45773 0.27562 0.18211 1.00000
  Sm3 Sm 0.09351 0.27562 0.81789 1.00000
  Sm4 Sm 0.90649 0.72438 0.18211 1.00000
  Sm5 Sm 0.80280 0.75535 0.55815 1.00000
  Sm6 Sm 0.19720 0.24465 0.44185 1.00000
  Sm7 Sm 0.19720 0.75535 0.95255 1.00000
  Sm8 Sm 0.80280 0.24465 0.04745 1.00000
  Sm9 Sm 0.68511 0.35486 0.66975 1.00000
  Sm10 Sm 0.31489 0.64514 0.33025 1.00000
  Sm11 Sm 0.31489 0.98464 0.66975 1.00000
  Sm12 Sm 0.68511 0.01536 0.33025 1.00000
  Os1 Os 0.50000 0.38140 0.88140 1.00000
  Os2 Os 0.50000 0.61860 0.11860 1.00000
  Os3 Os 0.67468 0.00000 0.67468 1.00000
  Os4 Os 0.32532 1.00000 0.32532 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
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