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Cr3Cd2NiO8

Alexandria ALEX

Alex-ID: agm040555260 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cr3Cd2NiO8
Alex-ID
agm040555260
Elements
4
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
167.05
ų
Cell a
6.1952
Å
Cell b
6.1952
Å
Cell c
6.1952
Å
α angle
59.72
°
β angle
59.72
°
γ angle
59.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3Cd2NiO8
Cr
3.00 · 21.4%
Cd
2.00 · 14.3%
Ni
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-1.8354
eV/atom
Corrected total energy
-101.8619
eV
Raw total energy
-88.0406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6186
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C3D8_101_spg2

Decomposition

CrCdO4 Cr2CdO4 CdO NiO

Computed at

2024-10-15 16:34:51.752389

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: agm040555260).

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 agm040555260
data_agm040555260
_cell_length_a     6.19521
_cell_length_b     6.19521
_cell_length_c     6.19521
_cell_angle_alpha  59.71626
_cell_angle_beta   59.71626
_cell_angle_gamma  59.71626
_cell_volume       167.04935
_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
  Cr1 Cr 0.00000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.50000 1.00000
  Cr3 Cr 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.12504 0.12504 0.12504 1.00000
  Cd2 Cd 0.87496 0.87496 0.87496 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  O1 O 0.73233 0.73233 0.73233 1.00000
  O2 O 0.26767 0.26767 0.26767 1.00000
  O3 O 0.30601 0.73512 0.73512 1.00000
  O4 O 0.73512 0.30601 0.73512 1.00000
  O5 O 0.73512 0.73512 0.30601 1.00000
  O6 O 0.69399 0.26488 0.26488 1.00000
  O7 O 0.26488 0.69399 0.26488 1.00000
  O8 O 0.26488 0.26488 0.69399 1.00000
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