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CaNi2IO6

Alexandria ALEX

Alex-ID: agm004950239 · Space group: R3 (#146)

Basic Information

Formula
CaNi2IO6
Alex-ID
agm004950239
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
121.36
ų
Cell a
5.4054
Å
Cell b
5.4064
Å
Cell c
5.7220
Å
α angle
61.81
°
β angle
61.82
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNi2IO6
Ca
1.00 · 10.0%
Ni
2.00 · 20.0%
I
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0708
eV/atom
Formation energy
-1.3697
eV/atom
Corrected total energy
-58.5664
eV
Raw total energy
-50.0246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4638
eV
DOS at Fermi level
1.3364
Total magnetisation
5.0280
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

CaNiIO6 Ca(IO3)2 Ca5(IO6)2 NiO

Computed at

2022-07-29 10:51:33.409914

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: agm004950239).

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 agm004950239
data_agm004950239
_cell_length_a     5.40539
_cell_length_b     5.40638
_cell_length_c     5.72202
_cell_angle_alpha  61.80924
_cell_angle_beta   61.82069
_cell_angle_gamma  59.98147
_cell_volume       121.36379
_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
  Ca1 Ca 0.80249 0.80260 0.59226 1.00000
  Ni1 Ni 0.52440 0.52432 0.42703 1.00000
  Ni2 Ni 0.01154 0.01163 0.96548 1.00000
  I1 I 0.32099 0.32102 0.03693 1.00000
  O1 O 0.61150 0.24214 0.23036 1.00000
  O2 O 0.24210 0.91594 0.23039 1.00000
  O3 O 0.91604 0.61152 0.23036 1.00000
  O4 O 0.37011 0.70658 0.76745 1.00000
  O5 O 0.70668 0.15570 0.76749 1.00000
  O6 O 0.15576 0.37016 0.76745 1.00000
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