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NiIO2

Alexandria ALEX

Alex-ID: agm003125347 · Space group: C2 (#5)

Basic Information

Formula
NiIO2
Alex-ID
agm003125347
Elements
3
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
170.78
ų
Cell a
6.9219
Å
Cell b
3.6643
Å
Cell c
7.2866
Å
α angle
90.06
°
β angle
105.96
°
γ angle
74.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiIO2
I
2.00 · 25.0%
Ni
2.00 · 25.0%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3399
eV/atom
Formation energy
-0.4063
eV/atom
Corrected total energy
-37.7515
eV
Raw total energy
-30.6144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
2.4484
Total magnetisation
2.5271
μB

Additional Information

Prototype ID

ABC2_2310_spg5

Decomposition

Ni(IO3)2 I NiO

Computed at

2015-05-20 12:48:44

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: agm003125347).

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 agm003125347
data_agm003125347
_cell_length_a     6.92194
_cell_length_b     3.66431
_cell_length_c     7.28655
_cell_angle_alpha  90.05959
_cell_angle_beta   105.95999
_cell_angle_gamma  74.57911
_cell_volume       170.77707
_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
  I1 I 0.56959 0.86136 0.57656 1.00000
  I2 I 0.56927 0.50043 0.07628 1.00000
  Ni1 Ni 0.93728 0.33205 0.94639 1.00000
  Ni2 Ni 0.20203 0.69949 0.20667 1.00000
  O1 O 0.35462 0.61548 0.47894 1.00000
  O2 O 0.13753 0.23155 0.19549 1.00000
  O3 O 0.00160 0.79936 0.95769 1.00000
  O4 O 0.78467 0.40003 0.67418 1.00000
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