Cd(CoO2)2

Alexandria ALEX

Alex-ID: agm003236263 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Cd(CoO2)2

Alex-ID

agm003236263

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

309.93

Å³

Cell a

4.9600

Cell b

5.6931

Cell c

10.9806

α angle

88.45

β angle

90.73

γ angle

90.10

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cd(CoO2)2

4.00 · 14.3%

8.00 · 28.6%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0234

eV/atom

Formation energy

-1.3250

eV/atom

Corrected total energy

-177.1167

Raw total energy

-150.8881

Electronic Structure

Indirect band gap

0.7401

Direct band gap

1.0487

DOS at Fermi level

-0.0752

Total magnetisation

1.9975

μB

Additional Information

Prototype ID

AB2C4_51_spg1

Decomposition

Cd(CoO2)2

Computed at

2021-12-14 17:58:42.315121

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: agm003236263).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003236263
data_agm003236263
_cell_length_a     4.95998
_cell_length_b     5.69311
_cell_length_c     10.98063
_cell_angle_alpha  88.44741
_cell_angle_beta   90.73493
_cell_angle_gamma  90.10237
_cell_volume       309.92823
_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 0.95327 0.25453 0.25166 1.00000
  Cd2 Cd 0.63644 0.24931 0.75029 1.00000
  Cd3 Cd 0.36358 0.75068 0.24972 1.00000
  Cd4 Cd 0.04669 0.74546 0.74834 1.00000
  Co1 Co 0.99479 0.74945 0.00580 1.00000
  Co2 Co 0.00517 0.25036 0.99420 1.00000
  Co3 Co 0.99608 0.75051 0.49360 1.00000
  Co4 Co 0.00397 0.24969 0.50641 1.00000
  Co5 Co 0.49998 0.99990 1.00000 1.00000
  Co6 Co 0.50002 0.00010 0.50000 1.00000
  Co7 Co 0.49997 0.49990 0.00000 1.00000
  Co8 Co 0.50002 0.50010 0.50001 1.00000
  O1 O 0.83128 0.00560 0.90433 1.00000
  O2 O 0.83548 0.99554 0.59543 1.00000
  O3 O 0.83506 0.49468 0.59481 1.00000
  O4 O 0.84958 0.50231 0.89807 1.00000
  O5 O 0.65978 0.74460 0.09083 1.00000
  O6 O 0.65458 0.75536 0.40784 1.00000
  O7 O 0.68030 0.24238 0.08711 1.00000
  O8 O 0.67416 0.25446 0.41296 1.00000
  O9 O 0.32589 0.74574 0.58704 1.00000
  O10 O 0.31965 0.75742 0.91289 1.00000
  O11 O 0.34546 0.24484 0.59216 1.00000
  O12 O 0.34018 0.25520 0.90917 1.00000
  O13 O 0.16868 0.99421 0.09566 1.00000
  O14 O 0.16456 0.00465 0.40457 1.00000
  O15 O 0.15037 0.49750 0.10193 1.00000
  O16 O 0.16500 0.50552 0.40520 1.00000

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