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Tb8Tl6Pt

Alexandria ALEX

Alex-ID: agm072739892 · Space group: R-3 (#148)

Basic Information

Formula
Tb8Tl6Pt
Alex-ID
agm072739892
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
444.13
ų
Cell a
7.9158
Å
Cell b
7.9158
Å
Cell c
7.9158
Å
α angle
73.40
°
β angle
73.40
°
γ angle
73.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8Tl6Pt
Tb
8.00 · 53.3%
Tl
6.00 · 40.0%
Pt
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1462
eV/atom
Formation energy
-0.3259
eV/atom
Corrected total energy
-62.2326
eV
Raw total energy
-62.2326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.4455
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

Tb11Tl9Pt4 Tb5Tl4 Tb21(Tl2Pt5)2

Computed at

2024-10-08 07:09:31.256848

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: agm072739892).

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 agm072739892
data_agm072739892
_cell_length_a     7.91577
_cell_length_b     7.91577
_cell_length_c     7.91577
_cell_angle_alpha  73.40121
_cell_angle_beta   73.40121
_cell_angle_gamma  73.40121
_cell_volume       444.13431
_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 0.27272 0.27272 0.27272 1.00000
  Tb2 Tb 0.72728 0.72728 0.72728 1.00000
  Tb3 Tb 0.85526 0.08133 0.33733 1.00000
  Tb4 Tb 0.33733 0.85526 0.08133 1.00000
  Tb5 Tb 0.08133 0.33733 0.85526 1.00000
  Tb6 Tb 0.14474 0.91867 0.66267 1.00000
  Tb7 Tb 0.66267 0.14474 0.91867 1.00000
  Tb8 Tb 0.91867 0.66267 0.14474 1.00000
  Tl1 Tl 0.14533 0.62823 0.45874 1.00000
  Tl2 Tl 0.45874 0.14533 0.62823 1.00000
  Tl3 Tl 0.62823 0.45874 0.14533 1.00000
  Tl4 Tl 0.85467 0.37177 0.54126 1.00000
  Tl5 Tl 0.54126 0.85467 0.37177 1.00000
  Tl6 Tl 0.37177 0.54126 0.85467 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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