Navigation

HEAS Data Platform · Materials Science Database

Ta2ICl4

Alexandria ALEX

Alex-ID: agm005999825 · Space group: Cc (#9)

Basic Information

Formula
Ta2ICl4
Alex-ID
agm005999825
Elements
3
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
384.53
ų
Cell a
7.0048
Å
Cell b
7.0048
Å
Cell c
8.8124
Å
α angle
105.86
°
β angle
105.86
°
γ angle
70.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2ICl4
I
2.00 · 14.3%
Cl
8.00 · 57.1%
Ta
4.00 · 28.6%

Energy & Stability

Energy above hull
0.3350
eV/atom
Formation energy
-1.1248
eV/atom
Corrected total energy
-76.2889
eV
Raw total energy
-76.2889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
6.4936
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2722_spg9

Decomposition

Ta2Cl5 TaI5 Ta3I7

Computed at

2023-09-08 12:20:32

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: agm005999825).

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 agm005999825
data_agm005999825
_cell_length_a     7.00478
_cell_length_b     7.00479
_cell_length_c     8.81245
_cell_angle_alpha  105.86413
_cell_angle_beta   105.86484
_cell_angle_gamma  70.71624
_cell_volume       384.53003
_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
  I1 I 0.31450 0.98049 0.54687 1.00000
  I2 I 0.23047 0.06451 0.04687 1.00000
  Cl1 Cl 0.88837 0.39637 0.72081 1.00000
  Cl2 Cl 0.66674 0.13490 0.91145 1.00000
  Cl3 Cl 0.82938 0.13304 0.28162 1.00000
  Cl4 Cl 0.38491 0.41675 0.41145 1.00000
  Cl5 Cl 0.83479 0.91210 0.56292 1.00000
  Cl6 Cl 0.16210 0.58479 0.06292 1.00000
  Cl7 Cl 0.64636 0.63837 0.22081 1.00000
  Cl8 Cl 0.38304 0.57937 0.78162 1.00000
  Ta1 Ta 0.55792 0.02854 0.33280 1.00000
  Ta2 Ta 0.58094 0.24193 0.64353 1.00000
  Ta3 Ta 0.27853 0.30792 0.83280 1.00000
  Ta4 Ta 0.49193 0.33093 0.14353 1.00000
Get direct link