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Cs3(CoO2)2

Alexandria ALEX

Alex-ID: agm005651373 · Space group: C2/c (#15)

Basic Information

Formula
Cs3(CoO2)2
Alex-ID
agm005651373
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
473.28
ų
Cell a
6.0064
Å
Cell b
9.7082
Å
Cell c
9.7082
Å
α angle
110.77
°
β angle
104.74
°
γ angle
104.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(CoO2)2
Cs
6.00 · 33.3%
Co
4.00 · 22.2%
O
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0635
eV/atom
Formation energy
-1.4030
eV/atom
Corrected total energy
-98.5542
eV
Raw total energy
-85.4399
eV

Electronic Structure

Indirect band gap
0.2680
eV
Direct band gap
0.2796
eV
DOS at Fermi level
2.4163
Total magnetisation
14.0316
μB

Additional Information

Prototype ID

A2B3C4_1220_spg15

Decomposition

CoO Cs3CoO3

Computed at

2023-06-27 23:56:55.084054

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: agm005651373).

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 agm005651373
data_agm005651373
_cell_length_a     6.00643
_cell_length_b     9.70823
_cell_length_c     9.70823
_cell_angle_alpha  110.76542
_cell_angle_beta   104.73967
_cell_angle_gamma  104.73968
_cell_volume       473.27509
_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
  Cs1 Cs 0.12124 0.30792 0.94799 1.00000
  Cs2 Cs 0.37876 0.05201 0.69208 1.00000
  Cs3 Cs 0.87876 0.69208 0.05201 1.00000
  Cs4 Cs 0.62124 0.94799 0.30792 1.00000
  Cs5 Cs 0.75000 0.40247 0.59753 1.00000
  Cs6 Cs 0.25000 0.59753 0.40247 1.00000
  Co1 Co 0.66600 0.30202 0.18710 1.00000
  Co2 Co 0.83400 0.81290 0.69798 1.00000
  Co3 Co 0.33400 0.69798 0.81290 1.00000
  Co4 Co 0.16600 0.18710 0.30202 1.00000
  O1 O 0.70235 0.36196 0.04107 1.00000
  O2 O 0.79765 0.95893 0.63804 1.00000
  O3 O 0.29765 0.63804 0.95893 1.00000
  O4 O 0.20235 0.04107 0.36196 1.00000
  O5 O 0.89837 0.24972 0.30234 1.00000
  O6 O 0.60163 0.69766 0.75028 1.00000
  O7 O 0.10163 0.75028 0.69766 1.00000
  O8 O 0.39837 0.30234 0.24972 1.00000
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