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Tb2Y6Tl

Alexandria ALEX

Alex-ID: agm005642869 · Space group: P-62m (#189)

Basic Information

Formula
Tb2Y6Tl
Alex-ID
agm005642869
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
282.64
ų
Cell a
3.6561
Å
Cell b
9.4490
Å
Cell c
9.4475
Å
α angle
120.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Y6Tl
Tb
2.00 · 22.2%
Y
6.00 · 66.7%
Tl
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-0.1045
eV/atom
Corrected total energy
-51.3501
eV
Raw total energy
-51.3501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6578
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_1528_spg189

Decomposition

Tb2Y7 Tb5Y Y5Tl3

Computed at

2023-07-10 15:03:45.271430

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: agm005642869).

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 agm005642869
data_agm005642869
_cell_length_a     3.65609
_cell_length_b     9.44902
_cell_length_c     9.44749
_cell_angle_alpha  120.00538
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.63572
_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 0.33329 0.66659 1.00000
  Tb2 Tb 0.00000 0.66670 0.33341 1.00000
  Y1 Y 0.50000 0.62115 0.00000 1.00000
  Y2 Y 0.50000 0.37873 0.37872 1.00000
  Y3 Y 0.50000 0.00001 0.62128 1.00000
  Y4 Y 0.00000 0.27910 0.00000 1.00000
  Y5 Y 0.00000 0.72097 0.72111 1.00000
  Y6 Y 0.00000 0.99987 0.27889 1.00000
  Tl1 Tl 0.50000 0.00022 0.00000 1.00000
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