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HEAS Data Platform · Materials Science Database

Tb5SmTl8

Alexandria ALEX

Alex-ID: agm003682736 · Space group: I-4 (#82)

Basic Information

Formula
Tb5SmTl8
Alex-ID
agm003682736
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
405.06
ų
Cell a
8.0734
Å
Cell b
8.0734
Å
Cell c
8.0734
Å
α angle
109.74
°
β angle
108.94
°
γ angle
109.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5SmTl8
Tb
5.00 · 35.7%
Sm
1.00 · 7.1%
Tl
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0829
eV/atom
Formation energy
-0.2541
eV/atom
Corrected total energy
-50.3731
eV
Raw total energy
-50.3731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1281
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_86_spg82

Decomposition

SmTl3 TbTl

Computed at

2022-04-28 07:31:22.614596

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: agm003682736).

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 agm003682736
data_agm003682736
_cell_length_a     8.07338
_cell_length_b     8.07338
_cell_length_c     8.07338
_cell_angle_alpha  109.73683
_cell_angle_beta   108.94129
_cell_angle_gamma  109.73683
_cell_volume       405.05695
_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
  Tb1 Tb 0.00583 0.37677 0.12661 1.00000
  Tb2 Tb 0.87339 0.87921 0.25015 1.00000
  Tb3 Tb 0.74985 0.62323 0.62906 1.00000
  Tb4 Tb 0.50000 0.00000 0.50000 1.00000
  Tb5 Tb 0.37094 0.12079 0.99417 1.00000
  Sm1 Sm 0.25000 0.50000 0.75000 1.00000
  Tl1 Tl 0.12434 0.75258 0.04256 1.00000
  Tl2 Tl 0.95744 0.08178 0.71002 1.00000
  Tl3 Tl 0.78471 0.25030 0.36945 1.00000
  Tl4 Tl 0.63055 0.41526 0.88085 1.00000
  Tl5 Tl 0.46559 0.58474 0.21529 1.00000
  Tl6 Tl 0.62824 0.91822 0.87566 1.00000
  Tl7 Tl 0.28998 0.24742 0.37176 1.00000
  Tl8 Tl 0.11915 0.74970 0.53441 1.00000
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