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Ta6InCl18

Alexandria ALEX

Alex-ID: agm008291828 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ta6InCl18
Alex-ID
agm008291828
Elements
3
Sites
25
Space group
R-3 (#148)
Crystal system
trigonal
Volume
656.42
ų
Cell a
10.0337
Å
Cell b
10.0337
Å
Cell c
10.0337
Å
α angle
56.50
°
β angle
56.50
°
γ angle
56.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta6InCl18
Ta
6.00 · 24.0%
In
1.00 · 4.0%
Cl
18.00 · 72.0%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-1.6745
eV/atom
Corrected total energy
-138.3181
eV
Raw total energy
-138.3181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7300
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C18_4_spg148

Decomposition

Ta3In2Cl9 TaInCl6 Ta2Cl5

Computed at

2024-12-22 18:04:11

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: agm008291828).

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 agm008291828
data_agm008291828
_cell_length_a     10.03371
_cell_length_b     10.03371
_cell_length_c     10.03371
_cell_angle_alpha  56.49564
_cell_angle_beta   56.49564
_cell_angle_gamma  56.49564
_cell_volume       656.42412
_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 0.30408 0.40346 0.64981 1.00000
  Ta2 Ta 0.59654 0.35019 0.69592 1.00000
  Ta3 Ta 0.35019 0.69592 0.59654 1.00000
  Ta4 Ta 0.64981 0.30408 0.40346 1.00000
  Ta5 Ta 0.40346 0.64981 0.30408 1.00000
  Ta6 Ta 0.69592 0.59654 0.35019 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.15804 0.56377 0.44539 1.00000
  Cl2 Cl 0.37960 0.21604 0.90697 1.00000
  Cl3 Cl 0.21604 0.90697 0.37960 1.00000
  Cl4 Cl 0.90697 0.37960 0.21604 1.00000
  Cl5 Cl 0.62040 0.78396 0.09303 1.00000
  Cl6 Cl 0.78396 0.09303 0.62040 1.00000
  Cl7 Cl 0.95578 0.71030 0.15844 1.00000
  Cl8 Cl 0.15844 0.95578 0.71030 1.00000
  Cl9 Cl 0.71030 0.15844 0.95578 1.00000
  Cl10 Cl 0.04422 0.28970 0.84156 1.00000
  Cl11 Cl 0.84156 0.04422 0.28970 1.00000
  Cl12 Cl 0.28970 0.84156 0.04422 1.00000
  Cl13 Cl 0.43623 0.55461 0.84196 1.00000
  Cl14 Cl 0.44539 0.15804 0.56377 1.00000
  Cl15 Cl 0.56377 0.44539 0.15804 1.00000
  Cl16 Cl 0.84196 0.43623 0.55461 1.00000
  Cl17 Cl 0.55461 0.84196 0.43623 1.00000
  Cl18 Cl 0.09303 0.62040 0.78396 1.00000
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