Ta(TeCl6)2

Alexandria ALEX

Alex-ID: agm021309986 · Space group: Fdd2 (#43)

Alexandria Database API

Basic Information

Formula

Ta(TeCl6)2

Alex-ID

agm021309986

Elements

Sites

Space group

Fdd2 (#43)

Crystal system

orthorhombic

Volume

1,056.44

Å³

Cell a

9.5019

Cell b

9.5019

Cell c

13.4150

α angle

70.35

β angle

109.65

γ angle

87.27

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ta(TeCl6)2

2.00 · 6.7%

4.00 · 13.3%

24.00 · 80.0%

Energy & Stability

Energy above hull

0.0750

eV/atom

Formation energy

-1.2947

eV/atom

Corrected total energy

-105.2048

Raw total energy

-105.2048

Electronic Structure

Indirect band gap

0.0191

Direct band gap

0.0242

DOS at Fermi level

9.1795

Total magnetisation

2.1140

μB

Additional Information

Prototype ID

AB2C12_3_spg43

Decomposition

TaTeCl9 TeCl4 Te

Computed at

2025-03-18 11:55:17

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: agm021309986).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm021309986
data_agm021309986
_cell_length_a     9.50192
_cell_length_b     9.50192
_cell_length_c     13.41499
_cell_angle_alpha  70.34862
_cell_angle_beta   109.65138
_cell_angle_gamma  87.27313
_cell_volume       1056.43756
_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
  Ta1 Ta 0.12829 0.62150 0.25806 1.00000
  Ta2 Ta 0.37850 0.87171 0.75806 1.00000
  Te1 Te 0.02972 0.69409 0.58173 1.00000
  Te2 Te 0.55098 0.22568 0.58162 1.00000
  Te3 Te 0.30591 0.97028 0.08173 1.00000
  Te4 Te 0.77432 0.44902 0.08162 1.00000
  Cl1 Cl 0.08370 0.51878 0.11011 1.00000
  Cl2 Cl 0.02500 0.87212 0.11062 1.00000
  Cl3 Cl 0.48122 0.91630 0.61011 1.00000
  Cl4 Cl 0.12788 0.97500 0.61062 1.00000
  Cl5 Cl 0.87474 0.58951 0.25194 1.00000
  Cl6 Cl 0.37574 0.65999 0.25146 1.00000
  Cl7 Cl 0.41049 0.12526 0.75194 1.00000
  Cl8 Cl 0.34001 0.62426 0.75146 1.00000
  Cl9 Cl 0.17037 0.72985 0.39962 1.00000
  Cl10 Cl 0.22807 0.37207 0.39912 1.00000
  Cl11 Cl 0.27015 0.82963 0.89962 1.00000
  Cl12 Cl 0.62793 0.77193 0.89912 1.00000
  Cl13 Cl 0.93641 0.66459 0.72893 1.00000
  Cl14 Cl 0.79096 0.10831 0.72887 1.00000
  Cl15 Cl 0.33541 0.06359 0.22893 1.00000
  Cl16 Cl 0.89169 0.20904 0.22887 1.00000
  Cl17 Cl 0.02184 0.43941 0.59796 1.00000
  Cl18 Cl 0.57547 0.46414 0.59807 1.00000
  Cl19 Cl 0.56059 0.97816 0.09796 1.00000
  Cl20 Cl 0.53586 0.42453 0.09807 1.00000
  Cl21 Cl 0.78763 0.81714 0.43723 1.00000
  Cl22 Cl 0.64908 0.24542 0.43726 1.00000
  Cl23 Cl 0.18286 0.21237 0.93723 1.00000
  Cl24 Cl 0.75458 0.35092 0.93726 1.00000

Get direct link