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V(NiI3)2

Alexandria ALEX

Alex-ID: agm005759415 · Space group: P2_1/c (#14)

Basic Information

Formula
V(NiI3)2
Alex-ID
agm005759415
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
724.55
ų
Cell a
6.9215
Å
Cell b
8.1999
Å
Cell c
12.8184
Å
α angle
90.00
°
β angle
95.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(NiI3)2
V
2.00 · 11.1%
Ni
4.00 · 22.2%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0976
eV/atom
Formation energy
-0.1547
eV/atom
Corrected total energy
-62.7582
eV
Raw total energy
-62.7582
eV

Electronic Structure

Indirect band gap
0.0454
eV
Direct band gap
0.0694
eV
DOS at Fermi level
20.0249
Total magnetisation
10.0284
μB

Additional Information

Prototype ID

AB2C6_644_spg14

Decomposition

NiI2 VI3 Ni

Computed at

2023-07-13 03:12:06.503094

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: agm005759415).

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 agm005759415
data_agm005759415
_cell_length_a     6.92153
_cell_length_b     8.19990
_cell_length_c     12.81836
_cell_angle_alpha  90.00000
_cell_angle_beta   95.17525
_cell_angle_gamma  90.00000
_cell_volume       724.55068
_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 0.50000 0.50000 0.00000 1.00000
  V2 V 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.98495 0.56225 0.91343 1.00000
  Ni2 Ni 0.51505 0.06225 0.58657 1.00000
  Ni3 Ni 0.48495 0.93775 0.41343 1.00000
  Ni4 Ni 0.01505 0.43775 0.08657 1.00000
  I1 I 0.17364 0.05253 0.31625 1.00000
  I2 I 0.21981 0.25040 0.59531 1.00000
  I3 I 0.19351 0.28788 0.93842 1.00000
  I4 I 0.30649 0.78788 0.56158 1.00000
  I5 I 0.28019 0.75040 0.90469 1.00000
  I6 I 0.32636 0.55253 0.18375 1.00000
  I7 I 0.82636 0.94747 0.68375 1.00000
  I8 I 0.78019 0.74960 0.40469 1.00000
  I9 I 0.80649 0.71212 0.06158 1.00000
  I10 I 0.69351 0.21212 0.43842 1.00000
  I11 I 0.71981 0.24960 0.09531 1.00000
  I12 I 0.67364 0.44747 0.81625 1.00000
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