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TbTl(InI3)2

Alexandria ALEX

Alex-ID: agm004963166 · Space group: R3 (#146)

Basic Information

Formula
TbTl(InI3)2
Alex-ID
agm004963166
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
478.01
ų
Cell a
8.5807
Å
Cell b
8.5789
Å
Cell c
8.9962
Å
α angle
61.46
°
β angle
61.46
°
γ angle
59.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTl(InI3)2
Tb
1.00 · 10.0%
Tl
1.00 · 10.0%
In
2.00 · 20.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-0.8635
eV/atom
Corrected total energy
-30.4735
eV
Raw total energy
-30.4735
eV

Electronic Structure

Indirect band gap
2.3829
eV
Direct band gap
2.5930
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

TlI TbI3 InI

Computed at

2022-07-23 19:08:31.043144

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: agm004963166).

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 agm004963166
data_agm004963166
_cell_length_a     8.58068
_cell_length_b     8.57894
_cell_length_c     8.99617
_cell_angle_alpha  61.46164
_cell_angle_beta   61.46430
_cell_angle_gamma  59.90685
_cell_volume       478.00935
_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 0.32555 0.32540 0.02336 1.00000
  Tl1 Tl 0.81759 0.81782 0.54666 1.00000
  In1 In 0.52065 0.51997 0.43943 1.00000
  In2 In 0.01117 0.01135 0.96685 1.00000
  I1 I 0.56531 0.21686 0.24386 1.00000
  I2 I 0.21674 0.97362 0.24381 1.00000
  I3 I 0.97342 0.56638 0.24338 1.00000
  I4 I 0.41929 0.68832 0.76896 1.00000
  I5 I 0.68875 0.12240 0.76964 1.00000
  I6 I 0.12314 0.41948 0.76924 1.00000
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