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Tb7TeI12

Alexandria ALEX

Alex-ID: agm005806937 · Space group: R-3 (#148)

Basic Information

Formula
Tb7TeI12
Alex-ID
agm005806937
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
755.94
ų
Cell a
9.7841
Å
Cell b
9.7841
Å
Cell c
9.7841
Å
α angle
108.08
°
β angle
108.08
°
γ angle
108.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7TeI12
Tb
7.00 · 35.0%
Te
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
-1.2333
eV/atom
Corrected total energy
-78.8361
eV
Raw total energy
-78.8361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6393
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

Tb2TeI2 Tb TbI3

Computed at

2023-07-16 10:16:27.094019

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: agm005806937).

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 agm005806937
data_agm005806937
_cell_length_a     9.78414
_cell_length_b     9.78414
_cell_length_c     9.78414
_cell_angle_alpha  108.07751
_cell_angle_beta   108.07751
_cell_angle_gamma  108.07750
_cell_volume       755.93558
_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 0.95712 0.67470 0.88563 1.00000
  Tb2 Tb 0.32530 0.11437 0.04288 1.00000
  Tb3 Tb 0.11437 0.04288 0.32530 1.00000
  Tb4 Tb 0.50000 0.50000 0.50000 1.00000
  Tb5 Tb 0.88563 0.95712 0.67470 1.00000
  Tb6 Tb 0.67470 0.88563 0.95712 1.00000
  Tb7 Tb 0.04288 0.32530 0.11437 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  I1 I 0.92318 0.31184 0.77460 1.00000
  I2 I 0.68816 0.22540 0.07682 1.00000
  I3 I 0.47398 0.15582 0.39300 1.00000
  I4 I 0.84418 0.60700 0.52602 1.00000
  I5 I 0.22540 0.07682 0.68816 1.00000
  I6 I 0.60700 0.52602 0.84418 1.00000
  I7 I 0.39300 0.47398 0.15582 1.00000
  I8 I 0.77460 0.92318 0.31184 1.00000
  I9 I 0.15582 0.39300 0.47398 1.00000
  I10 I 0.52602 0.84418 0.60700 1.00000
  I11 I 0.31184 0.77460 0.92318 1.00000
  I12 I 0.07682 0.68816 0.22540 1.00000
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