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Sm8Tl6Os

Alexandria ALEX

Alex-ID: agm072963698 · Space group: P-1 (#2)

Basic Information

Formula
Sm8Tl6Os
Alex-ID
agm072963698
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
438.15
ų
Cell a
6.3160
Å
Cell b
8.5901
Å
Cell c
9.0974
Å
α angle
68.72
°
β angle
72.61
°
γ angle
80.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8Tl6Os
Sm
8.00 · 53.3%
Tl
6.00 · 40.0%
Os
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0531
eV/atom
Formation energy
-0.2878
eV/atom
Corrected total energy
-67.5325
eV
Raw total energy
-67.5325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0404
eV
DOS at Fermi level
13.5916
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_113_spg148

Decomposition

Sm4TlOs SmTl SmOs2

Computed at

2024-10-07 09:52:27.434240

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: agm072963698).

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 agm072963698
data_agm072963698
_cell_length_a     6.31599
_cell_length_b     8.59005
_cell_length_c     9.09745
_cell_angle_alpha  68.72311
_cell_angle_beta   72.60951
_cell_angle_gamma  80.73622
_cell_volume       438.14581
_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 0.39139 0.35891 0.35570 1.00000
  Sm2 Sm 0.60861 0.64109 0.64430 1.00000
  Sm3 Sm 0.39898 0.81203 0.05181 1.00000
  Sm4 Sm 0.13769 0.32035 0.76905 1.00000
  Sm5 Sm 0.98400 0.12054 0.24842 1.00000
  Sm6 Sm 0.60102 0.18797 0.94819 1.00000
  Sm7 Sm 0.86231 0.67965 0.23095 1.00000
  Sm8 Sm 0.01600 0.87946 0.75158 1.00000
  Tl1 Tl 0.52070 0.01824 0.66371 1.00000
  Tl2 Tl 0.75715 0.50695 0.99275 1.00000
  Tl3 Tl 0.18040 0.68812 0.46369 1.00000
  Tl4 Tl 0.47930 0.98176 0.33629 1.00000
  Tl5 Tl 0.24285 0.49305 0.00725 1.00000
  Tl6 Tl 0.81960 0.31188 0.53631 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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