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Ni(ClO3)2

Alexandria ALEX

Alex-ID: agm005502532 · Space group: C2/m (#12)

Basic Information

Formula
Ni(ClO3)2
Alex-ID
agm005502532
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.43
ų
Cell a
6.1259
Å
Cell b
6.1259
Å
Cell c
6.1215
Å
α angle
59.01
°
β angle
59.01
°
γ angle
48.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(ClO3)2
Ni
1.00 · 11.1%
Cl
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2409
eV/atom
Formation energy
-0.3980
eV/atom
Corrected total energy
-41.6230
eV
Raw total energy
-35.2452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0560
eV
DOS at Fermi level
1.7341
Total magnetisation
3.2146
μB

Additional Information

Prototype ID

AB2C6_594_spg12

Decomposition

Ni(ClO3)2

Computed at

2023-03-19 14:31:57.882691

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: agm005502532).

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 agm005502532
data_agm005502532
_cell_length_a     6.12595
_cell_length_b     6.12595
_cell_length_c     6.12151
_cell_angle_alpha  59.00645
_cell_angle_beta   59.00645
_cell_angle_gamma  48.73159
_cell_volume       142.43098
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.76850 0.76850 0.45339 1.00000
  Cl2 Cl 0.23150 0.23150 0.54661 1.00000
  O1 O 0.65634 0.20963 0.83206 1.00000
  O2 O 0.20963 0.65634 0.83206 1.00000
  O3 O 0.34366 0.79037 0.16794 1.00000
  O4 O 0.79037 0.34366 0.16794 1.00000
  O5 O 0.59447 0.59447 0.03057 1.00000
  O6 O 0.40553 0.40553 0.96943 1.00000
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