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Tb8Tl3Zn

Alexandria ALEX

Alex-ID: agm055349028 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Tb8Tl3Zn
Alex-ID
agm055349028
Elements
3
Sites
24
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
678.12
ų
Cell a
10.6991
Å
Cell b
10.6991
Å
Cell c
6.8405
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8Tl3Zn
Tb
16.00 · 66.7%
Tl
6.00 · 25.0%
Zn
2.00 · 8.3%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.2574
eV/atom
Corrected total energy
-97.0489
eV
Raw total energy
-97.0489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.2381
Total magnetisation
0.1352
μB

Additional Information

Prototype ID

AB3C8_6_spg186

Decomposition

Tb2Zn Tb5Tl3 Tb

Computed at

2024-12-04 18:39:33

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: agm055349028).

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 agm055349028
data_agm055349028
_cell_length_a     10.69905
_cell_length_b     10.69905
_cell_length_c     6.84050
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       678.12394
_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 0.52343 0.47657 0.98362 1.00000
  Tb2 Tb 0.95314 0.47657 0.98362 1.00000
  Tb3 Tb 0.52343 0.04686 0.98362 1.00000
  Tb4 Tb 0.47657 0.52343 0.48362 1.00000
  Tb5 Tb 0.04686 0.52343 0.48362 1.00000
  Tb6 Tb 0.47657 0.95314 0.48362 1.00000
  Tb7 Tb 0.17206 0.82794 0.76808 1.00000
  Tb8 Tb 0.65587 0.82794 0.76808 1.00000
  Tb9 Tb 0.17206 0.34413 0.76808 1.00000
  Tb10 Tb 0.82794 0.17206 0.26808 1.00000
  Tb11 Tb 0.34413 0.17206 0.26808 1.00000
  Tb12 Tb 0.82794 0.65587 0.26808 1.00000
  Tb13 Tb 0.66667 0.33333 0.63111 1.00000
  Tb14 Tb 0.33333 0.66667 0.13111 1.00000
  Tb15 Tb 0.00000 0.00000 0.99834 1.00000
  Tb16 Tb 0.00000 0.00000 0.49834 1.00000
  Tl1 Tl 0.83505 0.16495 0.74775 1.00000
  Tl2 Tl 0.32990 0.16495 0.74775 1.00000
  Tl3 Tl 0.83505 0.67010 0.74775 1.00000
  Tl4 Tl 0.16495 0.83505 0.24775 1.00000
  Tl5 Tl 0.67010 0.83505 0.24775 1.00000
  Tl6 Tl 0.16495 0.32990 0.24775 1.00000
  Zn1 Zn 0.66667 0.33333 0.19942 1.00000
  Zn2 Zn 0.33333 0.66667 0.69942 1.00000
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