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CsCaCoO3

Alexandria ALEX

Alex-ID: agm075856906 · Space group: Cmcm (#63)

Basic Information

Formula
CsCaCoO3
Alex-ID
agm075856906
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
226.60
ų
Cell a
6.9251
Å
Cell b
6.9251
Å
Cell c
9.4736
Å
α angle
90.00
°
β angle
90.00
°
γ angle
150.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCaCoO3
Cs
2.00 · 16.7%
Ca
2.00 · 16.7%
Co
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0549
eV/atom
Formation energy
-2.0680
eV/atom
Corrected total energy
-74.5295
eV
Raw total energy
-66.5677
eV

Electronic Structure

Indirect band gap
1.3914
eV
Direct band gap
1.4442
eV
DOS at Fermi level
-0.0009
Total magnetisation
7.9839
μB

Additional Information

Prototype ID

ABCD3_210_spg11

Decomposition

CsCoO2 CaO

Computed at

2025-01-09 20:28:09

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: agm075856906).

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 agm075856906
data_agm075856906
_cell_length_a     6.92515
_cell_length_b     6.92515
_cell_length_c     9.47362
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  150.08206
_cell_volume       226.60269
_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 0.71907 0.28093 0.75000 1.00000
  Cs2 Cs 0.28093 0.71907 0.25000 1.00000
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.55398 0.44602 0.25000 1.00000
  Co2 Co 0.44602 0.55398 0.75000 1.00000
  O1 O 0.60489 0.39511 0.07513 1.00000
  O2 O 0.39511 0.60489 0.92487 1.00000
  O3 O 0.39511 0.60489 0.57513 1.00000
  O4 O 0.60489 0.39511 0.42487 1.00000
  O5 O 0.97486 0.02514 0.25000 1.00000
  O6 O 0.02514 0.97486 0.75000 1.00000
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