Navigation

HEAS Data Platform · Materials Science Database

TbY3(InTe2)4

Alexandria ALEX

Alex-ID: agm047132991 · Space group: R-3m (#166)

Basic Information

Formula
TbY3(InTe2)4
Alex-ID
agm047132991
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
547.79
ų
Cell a
8.8361
Å
Cell b
8.8361
Å
Cell c
9.5769
Å
α angle
62.50
°
β angle
117.50
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY3(InTe2)4
Tb
1.00 · 6.3%
Y
3.00 · 18.8%
In
4.00 · 25.0%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9759
eV/atom
Corrected total energy
-75.8477
eV
Raw total energy
-75.8477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0735
eV
DOS at Fermi level
0.6227
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

TbY2(InTe2)3 YInTe2

Computed at

2025-01-22 03:24:59

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: agm047132991).

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 agm047132991
data_agm047132991
_cell_length_a     8.83607
_cell_length_b     8.83607
_cell_length_c     9.57688
_cell_angle_alpha  62.49772
_cell_angle_beta   117.50228
_cell_angle_gamma  120.00462
_cell_volume       547.79045
_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 0.50000 0.50000 1.00000
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.74034 0.76048 0.71994 1.00000
  Te2 Te 0.23952 0.25966 0.71994 1.00000
  Te3 Te 0.76004 0.23996 0.28038 1.00000
  Te4 Te 0.74034 0.25966 0.71994 1.00000
  Te5 Te 0.25966 0.74034 0.28006 1.00000
  Te6 Te 0.23996 0.76004 0.71962 1.00000
  Te7 Te 0.76048 0.74034 0.28006 1.00000
  Te8 Te 0.25966 0.23952 0.28006 1.00000
Get direct link