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Cs3CuO2

Alexandria ALEX

Alex-ID: agm005661332 · Space group: C2/c (#15)

Basic Information

Formula
Cs3CuO2
Alex-ID
agm005661332
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
355.42
ų
Cell a
9.0756
Å
Cell b
9.6912
Å
Cell c
9.6911
Å
α angle
37.87
°
β angle
46.04
°
γ angle
46.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3CuO2
Cs
6.00 · 50.0%
Cu
2.00 · 16.7%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-1.2101
eV/atom
Corrected total energy
-47.8119
eV
Raw total energy
-45.0028
eV

Electronic Structure

Indirect band gap
0.9298
eV
Direct band gap
0.9298
eV
DOS at Fermi level
-0.1490
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_258_spg15

Decomposition

Cs3CuO2

Computed at

2023-08-29 19:44:58.904993

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: agm005661332).

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 agm005661332
data_agm005661332
_cell_length_a     9.07559
_cell_length_b     9.69125
_cell_length_c     9.69113
_cell_angle_alpha  37.87155
_cell_angle_beta   46.03556
_cell_angle_gamma  46.03584
_cell_volume       355.41606
_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 0.75000 0.49819 0.50181 1.00000
  Cs2 Cs 0.25000 0.50181 0.49819 1.00000
  Cs3 Cs 0.07140 0.77853 0.78567 1.00000
  Cs4 Cs 0.42860 0.21433 0.22147 1.00000
  Cs5 Cs 0.92860 0.22147 0.21433 1.00000
  Cs6 Cs 0.57140 0.78567 0.77853 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  O1 O 0.65856 0.69402 0.09479 1.00000
  O2 O 0.84143 0.90521 0.30598 1.00000
  O3 O 0.15857 0.09479 0.69402 1.00000
  O4 O 0.34144 0.30598 0.90521 1.00000
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