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Sm8Tl2Ni

Alexandria ALEX

Alex-ID: agm006019684 · Space group: Cm (#8)

Basic Information

Formula
Sm8Tl2Ni
Alex-ID
agm006019684
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
327.86
ų
Cell a
5.8243
Å
Cell b
9.3145
Å
Cell c
9.3145
Å
α angle
121.67
°
β angle
108.38
°
γ angle
108.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8Tl2Ni
Sm
8.00 · 72.7%
Tl
2.00 · 18.2%
Ni
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0565
eV/atom
Formation energy
-0.1668
eV/atom
Corrected total energy
-50.1390
eV
Raw total energy
-50.1390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0597
eV
DOS at Fermi level
11.6143
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1047_spg44

Decomposition

Sm12TlNi5 Sm5Tl3 Sm

Computed at

2023-09-28 05:12:19

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: agm006019684).

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 agm006019684
data_agm006019684
_cell_length_a     5.82430
_cell_length_b     9.31447
_cell_length_c     9.31447
_cell_angle_alpha  121.66871
_cell_angle_beta   108.38441
_cell_angle_gamma  108.38442
_cell_volume       327.86124
_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 0.72828 0.40875 0.18087 1.00000
  Sm2 Sm 0.72828 0.18087 0.40875 1.00000
  Sm3 Sm 0.98657 0.12366 0.12366 1.00000
  Sm4 Sm 0.99934 0.22331 0.82084 1.00000
  Sm5 Sm 0.99934 0.82084 0.22331 1.00000
  Sm6 Sm 0.65380 0.63573 0.63573 1.00000
  Sm7 Sm 0.30779 0.90731 0.68077 1.00000
  Sm8 Sm 0.30779 0.68077 0.90731 1.00000
  Tl1 Tl 0.48664 0.71635 0.31986 1.00000
  Tl2 Tl 0.48664 0.31986 0.71635 1.00000
  Ni1 Ni 0.31519 0.01648 0.01648 1.00000
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