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Cr2CdO6

Alexandria ALEX

Alex-ID: agm002174656 · Space group: C2/m (#12)

Basic Information

Formula
Cr2CdO6
Alex-ID
agm002174656
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.76
ų
Cell a
3.7199
Å
Cell b
5.6265
Å
Cell c
6.9194
Å
α angle
102.96
°
β angle
89.98
°
γ angle
109.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2CdO6
Cr
2.00 · 22.2%
O
6.00 · 66.7%
Cd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0803
eV/atom
Formation energy
-1.6985
eV/atom
Corrected total energy
-65.2058
eV
Raw total energy
-56.9661
eV

Electronic Structure

Indirect band gap
0.5281
eV
Direct band gap
0.8996
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C6_127_spg12

Decomposition

CrCdO4 CrO2

Computed at

2018-06-09 06:58:14

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: agm002174656).

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 agm002174656
data_agm002174656
_cell_length_a     3.71994
_cell_length_b     5.62650
_cell_length_c     6.91942
_cell_angle_alpha  102.96254
_cell_angle_beta   89.98488
_cell_angle_gamma  109.31849
_cell_volume       132.75646
_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 0.24485 0.48986 0.66865 1.00000
  Cr2 Cr 0.75515 0.51014 0.33134 1.00000
  O1 O 0.10838 0.21724 0.73637 1.00000
  O2 O 0.23498 0.46992 0.38930 1.00000
  O3 O 0.76501 0.53007 0.61070 1.00000
  O4 O 0.38205 0.76434 0.86289 1.00000
  O5 O 0.61795 0.23566 0.13711 1.00000
  O6 O 0.89162 0.78276 0.26363 1.00000
  Cd1 Cd 0.00000 0.00000 1.00000 1.00000
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