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CrI6

Alexandria ALEX

Alex-ID: agm071073264 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
CrI6
Alex-ID
agm071073264
Elements
2
Sites
28
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,846.74
ų
Cell a
12.2688
Å
Cell b
12.2688
Å
Cell c
12.2688
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrI6
Cr
4.00 · 14.3%
I
24.00 · 85.7%

Energy & Stability

Energy above hull
0.1143
eV/atom
Formation energy
-0.1221
eV/atom
Corrected total energy
-79.1140
eV
Raw total energy
-79.1140
eV

Electronic Structure

Indirect band gap
0.1935
eV
Direct band gap
0.2157
eV
DOS at Fermi level
5.0830
Total magnetisation
11.9057
μB

Additional Information

Prototype ID

AB6_396_spg212

Decomposition

CrI3 I

Computed at

2024-08-15 16:53:23.515847

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: agm071073264).

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 agm071073264
data_agm071073264
_cell_length_a     12.26880
_cell_length_b     12.26880
_cell_length_c     12.26880
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1846.74013
_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
  Cr1 Cr 0.12500 0.12500 0.12500 1.00000
  Cr2 Cr 0.37500 0.87500 0.62500 1.00000
  Cr3 Cr 0.87500 0.62500 0.37500 1.00000
  Cr4 Cr 0.62500 0.37500 0.87500 1.00000
  I1 I 0.27794 0.03597 0.50457 1.00000
  I2 I 0.22206 0.96403 0.00457 1.00000
  I3 I 0.72206 0.53597 0.99543 1.00000
  I4 I 0.77794 0.46403 0.49543 1.00000
  I5 I 0.50457 0.27794 0.03597 1.00000
  I6 I 0.00457 0.22206 0.96403 1.00000
  I7 I 0.99543 0.72206 0.53597 1.00000
  I8 I 0.49543 0.77794 0.46403 1.00000
  I9 I 0.03597 0.50457 0.27794 1.00000
  I10 I 0.96403 0.00457 0.22206 1.00000
  I11 I 0.53597 0.99543 0.72206 1.00000
  I12 I 0.46403 0.49543 0.77794 1.00000
  I13 I 0.28597 0.02794 0.24543 1.00000
  I14 I 0.21403 0.97206 0.74543 1.00000
  I15 I 0.78597 0.47206 0.75457 1.00000
  I16 I 0.71403 0.52794 0.25457 1.00000
  I17 I 0.52794 0.25457 0.71403 1.00000
  I18 I 0.47206 0.75457 0.78597 1.00000
  I19 I 0.97206 0.74543 0.21403 1.00000
  I20 I 0.02794 0.24543 0.28597 1.00000
  I21 I 0.75457 0.78597 0.47206 1.00000
  I22 I 0.25457 0.71403 0.52794 1.00000
  I23 I 0.24543 0.28597 0.02794 1.00000
  I24 I 0.74543 0.21403 0.97206 1.00000
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