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CdNiO2

Alexandria ALEX

Alex-ID: agm002170146 · Space group: C2/m (#12)

Basic Information

Formula
CdNiO2
Alex-ID
agm002170146
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
97.36
ų
Cell a
3.5386
Å
Cell b
5.3837
Å
Cell c
5.4424
Å
α angle
76.44
°
β angle
85.94
°
γ angle
103.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdNiO2
Ni
2.00 · 25.0%
O
4.00 · 50.0%
Cd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2543
eV/atom
Formation energy
-0.8679
eV/atom
Corrected total energy
-40.1906
eV
Raw total energy
-33.0534
eV

Electronic Structure

Indirect band gap
0.7735
eV
Direct band gap
0.7735
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_866_spg12

Decomposition

NiO CdO

Computed at

2018-05-30 23:06:39

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: agm002170146).

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 agm002170146
data_agm002170146
_cell_length_a     3.53859
_cell_length_b     5.38372
_cell_length_c     5.44244
_cell_angle_alpha  76.44437
_cell_angle_beta   85.94384
_cell_angle_gamma  103.03800
_cell_volume       97.35613
_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 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  O1 O 0.27786 0.82169 0.75714 1.00000
  O2 O 0.72214 0.17831 0.24286 1.00000
  O3 O 0.22214 0.67831 0.24286 1.00000
  O4 O 0.77786 0.32169 0.75714 1.00000
  Cd1 Cd 0.75000 0.75000 0.50000 1.00000
  Cd2 Cd 0.25000 0.25000 0.50000 1.00000
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