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Tb6Tl4In

Alexandria ALEX

Alex-ID: agm003662384 · Space group: I-42m (#121)

Basic Information

Formula
Tb6Tl4In
Alex-ID
agm003662384
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
357.14
ų
Cell a
8.0303
Å
Cell b
8.0303
Å
Cell c
8.0303
Å
α angle
87.33
°
β angle
121.56
°
γ angle
121.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Tl4In
Tb
6.00 · 54.5%
Tl
4.00 · 36.4%
In
1.00 · 9.1%

Energy & Stability

Energy above hull
0.3660
eV/atom
Formation energy
0.0004
eV/atom
Corrected total energy
-40.0248
eV
Raw total energy
-40.0248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1300
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_183_spg121

Decomposition

Tb5Tl4 TbIn

Computed at

2022-04-08 11:28:30.605428

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: agm003662384).

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 agm003662384
data_agm003662384
_cell_length_a     8.03030
_cell_length_b     8.03030
_cell_length_c     8.03030
_cell_angle_alpha  87.32660
_cell_angle_beta   121.55531
_cell_angle_gamma  121.55531
_cell_volume       357.13770
_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 0.89610 0.54606 1.00000
  Tb2 Tb 1.00000 0.54606 0.89610 1.00000
  Tb3 Tb 0.64997 0.10390 0.10390 1.00000
  Tb4 Tb 0.50000 0.00000 0.50000 1.00000
  Tb5 Tb 0.35003 0.45394 0.45394 1.00000
  Tb6 Tb 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.00000 0.26004 0.59576 1.00000
  Tl2 Tl 0.66428 0.40424 0.40424 1.00000
  Tl3 Tl 0.00000 0.59576 0.26004 1.00000
  Tl4 Tl 0.33572 0.73996 0.73996 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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