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Ti3ICl7

Alexandria ALEX

Alex-ID: agm005960592 · Space group: P3m1 (#156)

Basic Information

Formula
Ti3ICl7
Alex-ID
agm005960592
Elements
3
Sites
11
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
302.82
ų
Cell a
7.2431
Å
Cell b
6.9481
Å
Cell c
6.9481
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3ICl7
Ti
3.00 · 27.3%
I
1.00 · 9.1%
Cl
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8629
eV/atom
Corrected total energy
-54.5041
eV
Raw total energy
-54.5041
eV

Electronic Structure

Indirect band gap
0.4977
eV
Direct band gap
0.5384
eV
DOS at Fermi level
0.0497
Total magnetisation
2.0357
μB

Additional Information

Prototype ID

AB3C7_0_spg156

Decomposition

Ti3ICl7

Computed at

2023-08-11 20:28:52.833778

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: agm005960592).

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 agm005960592
data_agm005960592
_cell_length_a     7.24311
_cell_length_b     6.94812
_cell_length_c     6.94812
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00003
_cell_angle_gamma  90.00000
_cell_volume       302.82397
_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
  Ti1 Ti 0.78366 0.48069 0.51931 1.00000
  Ti2 Ti 0.78366 0.48069 0.96138 1.00000
  Ti3 Ti 0.78366 0.03862 0.51931 1.00000
  I1 I 0.48899 0.33333 0.66667 1.00000
  Cl1 Cl 0.98941 0.17165 0.82835 1.00000
  Cl2 Cl 0.98941 0.17165 0.34330 1.00000
  Cl3 Cl 0.97442 0.66667 0.33333 1.00000
  Cl4 Cl 0.61083 0.83006 0.16994 1.00000
  Cl5 Cl 0.61083 0.33989 0.16994 1.00000
  Cl6 Cl 0.61083 0.83006 0.66011 1.00000
  Cl7 Cl 0.98941 0.65670 0.82835 1.00000
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