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Sm8Y6Tl

Alexandria ALEX

Alex-ID: agm006013129 · Space group: P-3 (#147)

Basic Information

Formula
Sm8Y6Tl
Alex-ID
agm006013129
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
497.91
ų
Cell a
6.4824
Å
Cell b
9.4177
Å
Cell c
9.4177
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8Y6Tl
Sm
8.00 · 53.3%
Y
6.00 · 40.0%
Tl
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1510
eV/atom
Formation energy
0.0845
eV/atom
Corrected total energy
-77.6657
eV
Raw total energy
-77.6657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.5948
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C8_181_spg147

Decomposition

Sm2Y SmY2 Y5Tl3

Computed at

2023-08-31 19:19:43.252209

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: agm006013129).

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 agm006013129
data_agm006013129
_cell_length_a     6.48238
_cell_length_b     9.41767
_cell_length_c     9.41769
_cell_angle_alpha  119.99991
_cell_angle_beta   89.99986
_cell_angle_gamma  90.00000
_cell_volume       497.91322
_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 0.81835 0.04236 0.26960 1.00000
  Sm2 Sm 0.81835 0.73040 0.77276 1.00000
  Sm3 Sm 0.81835 0.22724 0.95764 1.00000
  Sm4 Sm 0.18165 0.95764 0.73040 1.00000
  Sm5 Sm 0.18165 0.26960 0.22724 1.00000
  Sm6 Sm 0.18165 0.77276 0.04236 1.00000
  Sm7 Sm 0.82688 0.33333 0.66667 1.00000
  Sm8 Sm 0.17313 0.66667 0.33333 1.00000
  Y1 Y 0.67280 0.64594 0.09607 1.00000
  Y2 Y 0.67280 0.90393 0.54988 1.00000
  Y3 Y 0.67280 0.45013 0.35406 1.00000
  Y4 Y 0.32720 0.35406 0.90393 1.00000
  Y5 Y 0.32720 0.09607 0.45012 1.00000
  Y6 Y 0.32720 0.54987 0.64594 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
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