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Cs(CO)2

Alexandria ALEX

Alex-ID: agm005507535 · Space group: C2/m (#12)

Basic Information

Formula
Cs(CO)2
Alex-ID
agm005507535
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.12
ų
Cell a
6.9638
Å
Cell b
6.9638
Å
Cell c
4.7670
Å
α angle
91.49
°
β angle
91.49
°
γ angle
62.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(CO)2
Cs
2.00 · 20.0%
C
4.00 · 40.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1963
eV/atom
Formation energy
-1.3313
eV/atom
Corrected total energy
-71.7544
eV
Raw total energy
-68.9453
eV

Electronic Structure

Indirect band gap
2.6735
eV
Direct band gap
2.7812
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1111_spg12

Decomposition

CsCO2 C

Computed at

2023-03-19 17:25:24.693204

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: agm005507535).

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 agm005507535
data_agm005507535
_cell_length_a     6.96378
_cell_length_b     6.96378
_cell_length_c     4.76703
_cell_angle_alpha  91.48880
_cell_angle_beta   91.48880
_cell_angle_gamma  62.05197
_cell_volume       204.11878
_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 0.65877 0.65877 0.70193 1.00000
  Cs2 Cs 0.34123 0.34123 0.29807 1.00000
  C1 C 0.84678 0.05322 0.90376 1.00000
  C2 C 0.94678 0.15322 0.09624 1.00000
  C3 C 0.15322 0.94678 0.09624 1.00000
  C4 C 0.05322 0.84678 0.90376 1.00000
  O1 O 0.66089 0.11787 0.79032 1.00000
  O2 O 0.88213 0.33911 0.20968 1.00000
  O3 O 0.33911 0.88213 0.20968 1.00000
  O4 O 0.11787 0.66089 0.79032 1.00000
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