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CdNi9O10

Alexandria ALEX

Alex-ID: agm008317251 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CdNi9O10
Alex-ID
agm008317251
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
196.89
ų
Cell a
5.2466
Å
Cell b
6.0625
Å
Cell c
6.7811
Å
α angle
102.84
°
β angle
97.44
°
γ angle
106.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdNi9O10
Cd
1.00 · 5.0%
Ni
9.00 · 45.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
-0.8953
eV/atom
Corrected total energy
-120.4656
eV
Raw total energy
-93.9667
eV

Electronic Structure

Indirect band gap
1.7404
eV
Direct band gap
1.7705
eV
DOS at Fermi level
0.0000
Total magnetisation
18.0000
μB

Additional Information

Prototype ID

AB9C10_3_spg2

Decomposition

NiO CdO

Computed at

2024-10-30 18:55:50.441643

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: agm008317251).

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 agm008317251
data_agm008317251
_cell_length_a     5.24655
_cell_length_b     6.06251
_cell_length_c     6.78107
_cell_angle_alpha  102.83567
_cell_angle_beta   97.44028
_cell_angle_gamma  106.83995
_cell_volume       196.88927
_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
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.39832 0.79621 0.79777 1.00000
  Ni3 Ni 0.39326 0.29911 0.79487 1.00000
  Ni4 Ni 0.20185 0.40372 0.40395 1.00000
  Ni5 Ni 0.79815 0.59628 0.59605 1.00000
  Ni6 Ni 0.79487 0.10113 0.60100 1.00000
  Ni7 Ni 0.20513 0.89887 0.39900 1.00000
  Ni8 Ni 0.60674 0.70089 0.20513 1.00000
  Ni9 Ni 0.60168 0.20379 0.20223 1.00000
  O1 O 0.67827 0.15703 0.89471 1.00000
  O2 O 0.09543 0.45082 0.70210 1.00000
  O3 O 0.68485 0.62966 0.89106 1.00000
  O4 O 0.10314 0.94311 0.68128 1.00000
  O5 O 0.49717 0.25030 0.49539 1.00000
  O6 O 0.50283 0.74970 0.50461 1.00000
  O7 O 0.31515 0.37034 0.10894 1.00000
  O8 O 0.90457 0.54918 0.29790 1.00000
  O9 O 0.89686 0.05689 0.31872 1.00000
  O10 O 0.32173 0.84297 0.10529 1.00000
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