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Tb6YTl4

Alexandria ALEX

Alex-ID: agm003661539 · Space group: I-42m (#121)

Basic Information

Formula
Tb6YTl4
Alex-ID
agm003661539
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
359.01
ų
Cell a
8.0919
Å
Cell b
8.0919
Å
Cell c
8.0919
Å
α angle
85.62
°
β angle
122.56
°
γ angle
122.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6YTl4
Tb
6.00 · 54.5%
Y
1.00 · 9.1%
Tl
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2734
eV/atom
Formation energy
-0.0328
eV/atom
Corrected total energy
-44.0830
eV
Raw total energy
-44.0830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2431
Total magnetisation
-0.0070
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

Y5Tl3 Tb5Tl3 Tb

Computed at

2022-04-08 14:11:01.331889

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: agm003661539).

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 agm003661539
data_agm003661539
_cell_length_a     8.09187
_cell_length_b     8.09187
_cell_length_c     8.09187
_cell_angle_alpha  85.61984
_cell_angle_beta   122.56030
_cell_angle_gamma  122.56030
_cell_volume       359.01180
_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 0.00000 0.89703 0.52288 1.00000
  Tb2 Tb 0.00000 0.52288 0.89703 1.00000
  Tb3 Tb 0.62585 0.10297 0.10297 1.00000
  Tb4 Tb 0.50000 0.00000 0.50000 1.00000
  Tb5 Tb 0.37415 0.47712 0.47712 1.00000
  Tb6 Tb 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.25180 0.60201 1.00000
  Tl2 Tl 0.64979 0.39799 0.39799 1.00000
  Tl3 Tl 0.00000 0.60201 0.25180 1.00000
  Tl4 Tl 0.35021 0.74820 0.74820 1.00000
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