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ZrSiI6

Alexandria ALEX

Alex-ID: agm071348091 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
ZrSiI6
Alex-ID
agm071348091
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,724.85
ų
Cell a
11.9927
Å
Cell b
11.9927
Å
Cell c
11.9927
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrSiI6
Zr
4.00 · 12.5%
Si
4.00 · 12.5%
I
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0746
eV/atom
Formation energy
-0.6062
eV/atom
Corrected total energy
-112.4873
eV
Raw total energy
-112.4873
eV

Electronic Structure

Indirect band gap
1.5527
eV
Direct band gap
1.5567
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1361_spg212

Decomposition

SiI3 ZrI4 Si

Computed at

2024-09-10 13:22:38.384731

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: agm071348091).

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 agm071348091
data_agm071348091
_cell_length_a     11.99269
_cell_length_b     11.99269
_cell_length_c     11.99269
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1724.84596
_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
  Zr1 Zr 0.12500 0.12500 0.12500 1.00000
  Zr2 Zr 0.37500 0.87500 0.62500 1.00000
  Zr3 Zr 0.87500 0.62500 0.37500 1.00000
  Zr4 Zr 0.62500 0.37500 0.87500 1.00000
  Si1 Si 0.62500 0.62500 0.62500 1.00000
  Si2 Si 0.87500 0.37500 0.12500 1.00000
  Si3 Si 0.37500 0.12500 0.87500 1.00000
  Si4 Si 0.12500 0.87500 0.37500 1.00000
  I1 I 0.86772 0.62411 0.61526 1.00000
  I2 I 0.63228 0.37589 0.11526 1.00000
  I3 I 0.13228 0.12411 0.88474 1.00000
  I4 I 0.36772 0.87589 0.38474 1.00000
  I5 I 0.61526 0.86772 0.62411 1.00000
  I6 I 0.11526 0.63228 0.37589 1.00000
  I7 I 0.88474 0.13228 0.12411 1.00000
  I8 I 0.38474 0.36772 0.87589 1.00000
  I9 I 0.62411 0.61526 0.86772 1.00000
  I10 I 0.37589 0.11526 0.63228 1.00000
  I11 I 0.12411 0.88474 0.13228 1.00000
  I12 I 0.87589 0.38474 0.36772 1.00000
  I13 I 0.87411 0.61772 0.13474 1.00000
  I14 I 0.62589 0.38228 0.63474 1.00000
  I15 I 0.37411 0.88228 0.86526 1.00000
  I16 I 0.12589 0.11772 0.36526 1.00000
  I17 I 0.11772 0.36526 0.12589 1.00000
  I18 I 0.88228 0.86526 0.37411 1.00000
  I19 I 0.38228 0.63474 0.62589 1.00000
  I20 I 0.61772 0.13474 0.87411 1.00000
  I21 I 0.86526 0.37411 0.88228 1.00000
  I22 I 0.36526 0.12589 0.11772 1.00000
  I23 I 0.13474 0.87411 0.61772 1.00000
  I24 I 0.63474 0.62589 0.38228 1.00000
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