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Ti2(IF)3

Alexandria ALEX

Alex-ID: agm071344597 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Ti2(IF)3
Alex-ID
agm071344597
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
912.91
ų
Cell a
9.7008
Å
Cell b
9.7008
Å
Cell c
9.7008
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2(IF)3
Ti
8.00 · 25.0%
I
12.00 · 37.5%
F
12.00 · 37.5%

Energy & Stability

Energy above hull
0.1060
eV/atom
Formation energy
-2.1317
eV/atom
Corrected total energy
-167.0231
eV
Raw total energy
-167.0231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
34.7241
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

A2B3C3_1854_spg212

Decomposition

TiF3 TiI3

Computed at

2024-09-09 23:33:25.241619

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: agm071344597).

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 agm071344597
data_agm071344597
_cell_length_a     9.70083
_cell_length_b     9.70083
_cell_length_c     9.70083
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       912.90747
_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 0.33005 0.33005 0.33005 1.00000
  Ti2 Ti 0.16995 0.66995 0.83005 1.00000
  Ti3 Ti 0.66995 0.83005 0.16995 1.00000
  Ti4 Ti 0.83005 0.16995 0.66995 1.00000
  Ti5 Ti 0.58005 0.08005 0.41995 1.00000
  Ti6 Ti 0.91995 0.91995 0.91995 1.00000
  Ti7 Ti 0.08005 0.41995 0.58005 1.00000
  Ti8 Ti 0.41995 0.58005 0.08005 1.00000
  I1 I 0.12500 0.70459 0.54541 1.00000
  I2 I 0.37500 0.29541 0.04541 1.00000
  I3 I 0.87500 0.20459 0.95459 1.00000
  I4 I 0.62500 0.79541 0.45459 1.00000
  I5 I 0.54541 0.12500 0.70459 1.00000
  I6 I 0.04541 0.37500 0.29541 1.00000
  I7 I 0.95459 0.87500 0.20459 1.00000
  I8 I 0.45459 0.62500 0.79541 1.00000
  I9 I 0.70459 0.54541 0.12500 1.00000
  I10 I 0.29541 0.04541 0.37500 1.00000
  I11 I 0.20459 0.95459 0.87500 1.00000
  I12 I 0.79541 0.45459 0.62500 1.00000
  F1 F 0.12500 0.47589 0.77411 1.00000
  F2 F 0.37500 0.52411 0.27411 1.00000
  F3 F 0.87500 0.97589 0.72589 1.00000
  F4 F 0.62500 0.02411 0.22589 1.00000
  F5 F 0.77411 0.12500 0.47589 1.00000
  F6 F 0.27411 0.37500 0.52411 1.00000
  F7 F 0.72589 0.87500 0.97589 1.00000
  F8 F 0.22589 0.62500 0.02411 1.00000
  F9 F 0.47589 0.77411 0.12500 1.00000
  F10 F 0.52411 0.27411 0.37500 1.00000
  F11 F 0.97589 0.72589 0.87500 1.00000
  F12 F 0.02411 0.22589 0.62500 1.00000
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