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Sm5TlNi3

Alexandria ALEX

Alex-ID: agm072391097 · Space group: P6/mmm (#191)

Basic Information

Formula
Sm5TlNi3
Alex-ID
agm072391097
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
215.96
ų
Cell a
5.6386
Å
Cell b
5.6386
Å
Cell c
7.8433
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5TlNi3
Sm
5.00 · 55.6%
Tl
1.00 · 11.1%
Ni
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1643
eV/atom
Formation energy
-0.1738
eV/atom
Corrected total energy
-44.8997
eV
Raw total energy
-44.8997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
6.7189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

Sm12TlNi6 Sm5Tl3 SmNi

Computed at

2024-09-24 15:54:54.411448

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: agm072391097).

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 agm072391097
data_agm072391097
_cell_length_a     5.63859
_cell_length_b     5.63859
_cell_length_c     7.84329
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       215.95853
_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 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.66667 0.33333 0.79435 1.00000
  Sm3 Sm 0.33333 0.66667 0.20565 1.00000
  Sm4 Sm 0.33333 0.66667 0.79435 1.00000
  Sm5 Sm 0.66667 0.33333 0.20565 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Ni3 Ni 0.00000 0.50000 0.50000 1.00000
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