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Sm6TlRu2

Alexandria ALEX

Alex-ID: agm005696803 · Space group: Immm (#71)

Basic Information

Formula
Sm6TlRu2
Alex-ID
agm005696803
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
498.59
ų
Cell a
8.6677
Å
Cell b
8.6677
Å
Cell c
8.6677
Å
α angle
104.81
°
β angle
110.68
°
γ angle
113.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6TlRu2
Sm
12.00 · 66.7%
Tl
2.00 · 11.1%
Ru
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0178
eV/atom
Formation energy
-0.2802
eV/atom
Corrected total energy
-103.5614
eV
Raw total energy
-103.5614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
16.2537
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

Sm5TlRu2 Sm5Ru2 Sm4TlRu

Computed at

2023-07-09 07:58:55.279369

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: agm005696803).

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 agm005696803
data_agm005696803
_cell_length_a     8.66768
_cell_length_b     8.66768
_cell_length_c     8.66768
_cell_angle_alpha  104.80955
_cell_angle_beta   110.67575
_cell_angle_gamma  113.03630
_cell_volume       498.59318
_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 0.53069 0.71396 0.81674 1.00000
  Sm2 Sm 0.46931 0.28604 0.18326 1.00000
  Sm3 Sm 0.10278 0.28604 0.81674 1.00000
  Sm4 Sm 0.89722 0.71396 0.18326 1.00000
  Sm5 Sm 0.79349 0.76256 0.55605 1.00000
  Sm6 Sm 0.20651 0.23744 0.44395 1.00000
  Sm7 Sm 0.20651 0.76256 0.96907 1.00000
  Sm8 Sm 0.79349 0.23744 0.03093 1.00000
  Sm9 Sm 0.68842 0.35978 0.67137 1.00000
  Sm10 Sm 0.31158 0.64022 0.32863 1.00000
  Sm11 Sm 0.31158 0.98295 0.67137 1.00000
  Sm12 Sm 0.68842 0.01705 0.32863 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.37562 0.87562 1.00000
  Ru2 Ru 0.50000 0.62438 0.12438 1.00000
  Ru3 Ru 0.67015 0.00000 0.67015 1.00000
  Ru4 Ru 0.32985 1.00000 0.32985 1.00000
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