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Sm6AgOs2

Alexandria ALEX

Alex-ID: agm005802945 · Space group: Immm (#71)

Basic Information

Formula
Sm6AgOs2
Alex-ID
agm005802945
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
491.47
ų
Cell a
8.6249
Å
Cell b
8.6249
Å
Cell c
8.6249
Å
α angle
104.81
°
β angle
111.74
°
γ angle
111.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6AgOs2
Sm
12.00 · 66.7%
Ag
2.00 · 11.1%
Os
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-0.1591
eV/atom
Corrected total energy
-110.1670
eV
Raw total energy
-110.1670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
17.2049
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Sm5Os2 SmAg

Computed at

2023-07-06 10:07:19.917086

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: agm005802945).

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 agm005802945
data_agm005802945
_cell_length_a     8.62490
_cell_length_b     8.62490
_cell_length_c     8.62490
_cell_angle_alpha  104.81084
_cell_angle_beta   111.74007
_cell_angle_gamma  111.96098
_cell_volume       491.47497
_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 0.54009 0.72256 0.81753 1.00000
  Sm2 Sm 0.45991 0.27744 0.18247 1.00000
  Sm3 Sm 0.09497 0.27744 0.81753 1.00000
  Sm4 Sm 0.90503 0.72256 0.18247 1.00000
  Sm5 Sm 0.79962 0.75777 0.55739 1.00000
  Sm6 Sm 0.20038 0.24223 0.44261 1.00000
  Sm7 Sm 0.20038 0.75777 0.95815 1.00000
  Sm8 Sm 0.79962 0.24223 0.04185 1.00000
  Sm9 Sm 0.68450 0.35509 0.67059 1.00000
  Sm10 Sm 0.31550 0.64491 0.32941 1.00000
  Sm11 Sm 0.31550 0.98609 0.67059 1.00000
  Sm12 Sm 0.68450 0.01391 0.32941 1.00000
  Ag1 Ag 0.00000 0.50000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.38153 0.88153 1.00000
  Os2 Os 0.50000 0.61847 0.11847 1.00000
  Os3 Os 0.67592 1.00000 0.67592 1.00000
  Os4 Os 0.32408 0.00000 0.32408 1.00000
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