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Tb3Tl2In3

Alexandria ALEX

Alex-ID: agm009227367 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Tb3Tl2In3
Alex-ID
agm009227367
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
212.23
ų
Cell a
4.6162
Å
Cell b
4.7243
Å
Cell c
9.7314
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Tl2In3
Tb
3.00 · 37.5%
Tl
2.00 · 25.0%
In
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
-0.3633
eV/atom
Corrected total energy
-29.8450
eV
Raw total energy
-29.8450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0517
eV
DOS at Fermi level
4.5289
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1533_spg47

Decomposition

Tb3Tl5 Tb3In5

Computed at

2024-04-22 12:17:45.138544

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: agm009227367).

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 agm009227367
data_agm009227367
_cell_length_a     4.61617
_cell_length_b     4.72434
_cell_length_c     9.73144
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.22682
_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 0.50000 0.00000 0.72982 1.00000
  Tb2 Tb 0.50000 0.00000 0.27018 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.00000 0.50000 0.75917 1.00000
  Tl2 Tl 0.00000 0.50000 0.24083 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  In3 In 0.00000 0.00000 0.50000 1.00000
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