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Tb6SmTl4

Alexandria ALEX

Alex-ID: agm003662429 · Space group: I-42m (#121)

Basic Information

Formula
Tb6SmTl4
Alex-ID
agm003662429
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
360.53
ų
Cell a
8.0764
Å
Cell b
8.0764
Å
Cell c
8.0764
Å
α angle
86.56
°
β angle
122.00
°
γ angle
122.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6SmTl4
Tb
6.00 · 54.5%
Sm
1.00 · 9.1%
Tl
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2634
eV/atom
Formation energy
-0.0369
eV/atom
Corrected total energy
-42.3882
eV
Raw total energy
-42.3882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8202
Total magnetisation
0.0035
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

Tb5Sm Tb5Tl3 Sm5Tl3

Computed at

2022-04-08 13:19:43.898236

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: agm003662429).

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 agm003662429
data_agm003662429
_cell_length_a     8.07643
_cell_length_b     8.07643
_cell_length_c     8.07643
_cell_angle_alpha  86.56465
_cell_angle_beta   122.00283
_cell_angle_gamma  122.00283
_cell_volume       360.53196
_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 1.00000 0.89749 0.52684 1.00000
  Tb2 Tb 1.00000 0.52684 0.89749 1.00000
  Tb3 Tb 0.62935 0.10251 0.10251 1.00000
  Tb4 Tb 0.50000 0.00000 0.50000 1.00000
  Tb5 Tb 0.37065 0.47316 0.47316 1.00000
  Tb6 Tb 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.25563 0.60244 1.00000
  Tl2 Tl 0.65320 0.39756 0.39756 1.00000
  Tl3 Tl 0.00000 0.60244 0.25563 1.00000
  Tl4 Tl 0.34680 0.74437 0.74437 1.00000
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