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Tb4TlIn3

Alexandria ALEX

Alex-ID: agm017488586 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tb4TlIn3
Alex-ID
agm017488586
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
216.04
ų
Cell a
8.5095
Å
Cell b
8.5095
Å
Cell c
8.5095
Å
α angle
143.57
°
β angle
143.57
°
γ angle
52.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4TlIn3
Tb
4.00 · 50.0%
Tl
1.00 · 12.5%
In
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-0.4276
eV/atom
Corrected total energy
-32.6251
eV
Raw total energy
-32.6251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0231
eV
DOS at Fermi level
4.3284
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Tb4TlIn3

Computed at

2025-01-21 00:23:28

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: agm017488586).

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 agm017488586
data_agm017488586
_cell_length_a     8.50949
_cell_length_b     8.50949
_cell_length_c     8.50949
_cell_angle_alpha  143.56799
_cell_angle_beta   143.56799
_cell_angle_gamma  52.47379
_cell_volume       216.03744
_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 0.37453 0.87453 0.50000 1.00000
  Tb2 Tb 0.62547 0.12547 0.50000 1.00000
  Tb3 Tb 0.12547 0.62547 0.50000 1.00000
  Tb4 Tb 0.87453 0.37453 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.25049 0.25049 0.00000 1.00000
  In3 In 0.74951 0.74951 0.00000 1.00000
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