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Ti7SeI12

Alexandria ALEX

Alex-ID: agm005802748 · Space group: R-3 (#148)

Basic Information

Formula
Ti7SeI12
Alex-ID
agm005802748
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
648.69
ų
Cell a
9.3335
Å
Cell b
9.3335
Å
Cell c
9.3335
Å
α angle
108.44
°
β angle
108.44
°
γ angle
108.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti7SeI12
Ti
7.00 · 35.0%
Se
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1291
eV/atom
Formation energy
-0.6241
eV/atom
Corrected total energy
-89.8381
eV
Raw total energy
-89.8381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.7378
Total magnetisation
8.0321
μB

Additional Information

Prototype ID

AB7C12_45_spg148

Decomposition

Ti3Se TiI3

Computed at

2023-07-20 21:43:58.567034

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: agm005802748).

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 agm005802748
data_agm005802748
_cell_length_a     9.33346
_cell_length_b     9.33346
_cell_length_c     9.33346
_cell_angle_alpha  108.44043
_cell_angle_beta   108.44043
_cell_angle_gamma  108.44044
_cell_volume       648.68935
_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 0.95909 0.70975 0.89689 1.00000
  Ti2 Ti 0.29025 0.10311 0.04091 1.00000
  Ti3 Ti 0.10311 0.04091 0.29025 1.00000
  Ti4 Ti 0.50000 0.50000 0.50000 1.00000
  Ti5 Ti 0.89689 0.95909 0.70975 1.00000
  Ti6 Ti 0.70975 0.89689 0.95909 1.00000
  Ti7 Ti 0.04091 0.29025 0.10311 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  I1 I 0.92792 0.29282 0.78623 1.00000
  I2 I 0.70718 0.21377 0.07208 1.00000
  I3 I 0.45519 0.15720 0.38198 1.00000
  I4 I 0.84280 0.61802 0.54481 1.00000
  I5 I 0.21377 0.07208 0.70718 1.00000
  I6 I 0.61802 0.54481 0.84280 1.00000
  I7 I 0.38198 0.45519 0.15720 1.00000
  I8 I 0.78623 0.92792 0.29282 1.00000
  I9 I 0.15720 0.38198 0.45519 1.00000
  I10 I 0.54481 0.84280 0.61802 1.00000
  I11 I 0.29282 0.78623 0.92792 1.00000
  I12 I 0.07208 0.70718 0.21377 1.00000
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