Navigation

HEAS Data Platform · Materials Science Database

TaI2Cl

Alexandria ALEX

Alex-ID: agm005751651 · Space group: C2/m (#12)

Basic Information

Formula
TaI2Cl
Alex-ID
agm005751651
Elements
3
Sites
4
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.27
ų
Cell a
4.8102
Å
Cell b
3.7457
Å
Cell c
10.8742
Å
α angle
51.18
°
β angle
77.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaI2Cl
Ta
1.00 · 25.0%
I
2.00 · 50.0%
Cl
1.00 · 25.0%

Energy & Stability

Energy above hull
0.2747
eV/atom
Formation energy
-0.6127
eV/atom
Corrected total energy
-18.6575
eV
Raw total energy
-18.6575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
2.5636
Total magnetisation
0.5703
μB

Additional Information

Prototype ID

ABC2_8614_spg65

Decomposition

Ta2Cl5 TaI5 Ta3I7

Computed at

2023-07-11 21:58:53.206240

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: agm005751651).

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 agm005751651
data_agm005751651
_cell_length_a     4.81019
_cell_length_b     3.74568
_cell_length_c     10.87423
_cell_angle_alpha  51.18480
_cell_angle_beta   77.10744
_cell_angle_gamma  89.99752
_cell_volume       146.26821
_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 0.89899 0.68327 0.44095 1.00000
  I1 I 0.76711 0.70675 0.70276 1.00000
  I2 I 0.03119 0.65969 0.17916 1.00000
  Cl1 Cl 0.39902 0.68326 0.44094 1.00000
Get direct link