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YTiI6

Alexandria ALEX

Alex-ID: agm071039735 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
YTiI6
Alex-ID
agm071039735
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,756.62
ų
Cell a
12.0659
Å
Cell b
12.0659
Å
Cell c
12.0659
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTiI6
Y
4.00 · 12.5%
Ti
4.00 · 12.5%
I
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0460
eV/atom
Formation energy
-1.0548
eV/atom
Corrected total energy
-128.3890
eV
Raw total energy
-128.3890
eV

Electronic Structure

Indirect band gap
0.0145
eV
Direct band gap
0.0165
eV
DOS at Fermi level
31.9736
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC6_1361_spg212

Decomposition

YI3 TiI3

Computed at

2024-08-07 08:28:21.437644

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: agm071039735).

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 agm071039735
data_agm071039735
_cell_length_a     12.06588
_cell_length_b     12.06588
_cell_length_c     12.06588
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1756.61572
_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
  Y1 Y 0.12500 0.12500 0.12500 1.00000
  Y2 Y 0.37500 0.87500 0.62500 1.00000
  Y3 Y 0.87500 0.62500 0.37500 1.00000
  Y4 Y 0.62500 0.37500 0.87500 1.00000
  Ti1 Ti 0.62500 0.62500 0.62500 1.00000
  Ti2 Ti 0.87500 0.37500 0.12500 1.00000
  Ti3 Ti 0.37500 0.12500 0.87500 1.00000
  Ti4 Ti 0.12500 0.87500 0.37500 1.00000
  I1 I 0.37637 0.12526 0.11030 1.00000
  I2 I 0.12363 0.87474 0.61030 1.00000
  I3 I 0.62363 0.62526 0.38970 1.00000
  I4 I 0.87637 0.37474 0.88970 1.00000
  I5 I 0.11030 0.37637 0.12526 1.00000
  I6 I 0.61030 0.12363 0.87474 1.00000
  I7 I 0.38970 0.62363 0.62526 1.00000
  I8 I 0.88970 0.87637 0.37474 1.00000
  I9 I 0.12526 0.11030 0.37637 1.00000
  I10 I 0.87474 0.61030 0.12363 1.00000
  I11 I 0.62526 0.38970 0.62363 1.00000
  I12 I 0.37474 0.88970 0.87637 1.00000
  I13 I 0.37526 0.12637 0.63970 1.00000
  I14 I 0.12474 0.87363 0.13970 1.00000
  I15 I 0.87526 0.37363 0.36030 1.00000
  I16 I 0.62474 0.62637 0.86030 1.00000
  I17 I 0.62637 0.86030 0.62474 1.00000
  I18 I 0.37363 0.36030 0.87526 1.00000
  I19 I 0.87363 0.13970 0.12474 1.00000
  I20 I 0.12637 0.63970 0.37526 1.00000
  I21 I 0.36030 0.87526 0.37363 1.00000
  I22 I 0.86030 0.62474 0.62637 1.00000
  I23 I 0.63970 0.37526 0.12637 1.00000
  I24 I 0.13970 0.12474 0.87363 1.00000
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