Navigation

HEAS Data Platform · Materials Science Database

Cd9NiO10

Alexandria ALEX

Alex-ID: agm008317447 · Space group: P-1 (#2)

Basic Information

Formula
Cd9NiO10
Alex-ID
agm008317447
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
264.80
ų
Cell a
5.7912
Å
Cell b
6.6875
Å
Cell c
7.4939
Å
α angle
102.87
°
β angle
97.49
°
γ angle
106.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd9NiO10
Cd
9.00 · 45.0%
Ni
1.00 · 5.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
-1.2944
eV/atom
Corrected total energy
-89.5660
eV
Raw total energy
-80.3791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
4.8408
Total magnetisation
1.9873
μB

Additional Information

Prototype ID

AB9C10_3_spg2

Decomposition

NiO CdO

Computed at

2024-04-22 20:33:09.969101

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: agm008317447).

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 agm008317447
data_agm008317447
_cell_length_a     5.79119
_cell_length_b     6.68755
_cell_length_c     7.49386
_cell_angle_alpha  102.87436
_cell_angle_beta   97.48613
_cell_angle_gamma  106.85910
_cell_volume       264.79786
_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 0.50000 0.00000 1.00000
  Cd2 Cd 0.40138 0.80377 0.80142 1.00000
  Cd3 Cd 0.59862 0.19623 0.19858 1.00000
  Cd4 Cd 0.40413 0.29907 0.80431 1.00000
  Cd5 Cd 0.59587 0.70093 0.19569 1.00000
  Cd6 Cd 0.19862 0.39677 0.39593 1.00000
  Cd7 Cd 0.80138 0.60323 0.60407 1.00000
  Cd8 Cd 0.80520 0.09927 0.60149 1.00000
  Cd9 Cd 0.19480 0.90073 0.39851 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  O1 O 0.10541 0.44943 0.69752 1.00000
  O2 O 0.89459 0.55057 0.30248 1.00000
  O3 O 0.09462 0.95403 0.72060 1.00000
  O4 O 0.90538 0.04597 0.27940 1.00000
  O5 O 0.71427 0.67043 0.90756 1.00000
  O6 O 0.28573 0.32957 0.09244 1.00000
  O7 O 0.72314 0.14193 0.90718 1.00000
  O8 O 0.27686 0.85807 0.09282 1.00000
  O9 O 0.50351 0.24880 0.50749 1.00000
  O10 O 0.49649 0.75120 0.49251 1.00000
Get direct link