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VI2

Alexandria ALEX

Alex-ID: agm010185693 · Space group: Cmc2_1 (#36)

Basic Information

Formula
VI2
Alex-ID
agm010185693
Elements
2
Sites
6
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
214.72
ų
Cell a
4.1174
Å
Cell b
4.1174
Å
Cell c
14.6237
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VI2
V
2.00 · 33.3%
I
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-0.4506
eV/atom
Corrected total energy
-27.1412
eV
Raw total energy
-27.1412
eV

Electronic Structure

Indirect band gap
0.9678
eV
Direct band gap
0.9678
eV
DOS at Fermi level
-0.0496
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2_722_spg194

Decomposition

VI2

Computed at

2024-09-22 02:23:53.004978

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: agm010185693).

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 agm010185693
data_agm010185693
_cell_length_a     4.11739
_cell_length_b     4.11739
_cell_length_c     14.62373
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.98896
_cell_volume       214.72439
_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
  V1 V 0.82634 0.17366 0.99623 1.00000
  V2 V 0.17366 0.82634 0.49623 1.00000
  I1 I 0.15988 0.84012 0.88950 1.00000
  I2 I 0.50695 0.49305 0.60312 1.00000
  I3 I 0.49305 0.50695 0.10312 1.00000
  I4 I 0.84012 0.15988 0.38950 1.00000
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