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Ti2In5I12

Alexandria ALEX

Alex-ID: agm005653168 · Space group: C2/m (#12)

Basic Information

Formula
Ti2In5I12
Alex-ID
agm005653168
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
807.07
ų
Cell a
8.3542
Å
Cell b
10.2784
Å
Cell c
10.7216
Å
α angle
104.93
°
β angle
90.00
°
γ angle
113.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2In5I12
Ti
2.00 · 10.5%
In
5.00 · 26.3%
I
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
-0.5478
eV/atom
Corrected total energy
-58.6477
eV
Raw total energy
-58.6477
eV

Electronic Structure

Indirect band gap
0.2659
eV
Direct band gap
0.3136
eV
DOS at Fermi level
3.1878
Total magnetisation
0.9874
μB

Additional Information

Prototype ID

A2B5C12_285_spg12

Decomposition

InI InI2 TiI3

Computed at

2023-06-26 11:39:09.298637

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: agm005653168).

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 agm005653168
data_agm005653168
_cell_length_a     8.35421
_cell_length_b     10.27839
_cell_length_c     10.72158
_cell_angle_alpha  104.92631
_cell_angle_beta   90.00000
_cell_angle_gamma  113.97870
_cell_volume       807.06790
_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 0.73419 0.00000 0.00000 1.00000
  Ti2 Ti 0.26581 1.00000 1.00000 1.00000
  In1 In 0.29547 0.59094 0.63744 1.00000
  In2 In 0.31514 0.63028 0.19319 1.00000
  In3 In 0.00000 0.00000 0.50000 1.00000
  In4 In 0.68486 0.36972 0.80681 1.00000
  In5 In 0.70453 0.40906 0.36256 1.00000
  I1 I 0.00313 0.00626 0.17546 1.00000
  I2 I 0.10741 0.69991 0.93247 1.00000
  I3 I 0.59251 0.69991 0.93247 1.00000
  I4 I 0.10131 0.70272 0.43011 1.00000
  I5 I 0.60142 0.70272 0.43011 1.00000
  I6 I 0.49660 0.99320 0.80596 1.00000
  I7 I 0.50340 0.00680 0.19404 1.00000
  I8 I 0.89869 0.29728 0.56989 1.00000
  I9 I 0.39858 0.29728 0.56989 1.00000
  I10 I 0.89259 0.30009 0.06753 1.00000
  I11 I 0.40749 0.30009 0.06753 1.00000
  I12 I 0.99687 0.99374 0.82454 1.00000
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