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CsCuO

Alexandria ALEX

Alex-ID: agm075404801 · Space group: P-1 (#2)

Basic Information

Formula
CsCuO
Alex-ID
agm075404801
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
511.60
ų
Cell a
6.2376
Å
Cell b
6.3156
Å
Cell c
15.2915
Å
α angle
88.86
°
β angle
88.19
°
γ angle
58.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCuO
Cs
6.00 · 33.3%
Cu
6.00 · 33.3%
O
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0311
eV/atom
Formation energy
-1.1539
eV/atom
Corrected total energy
-80.6179
eV
Raw total energy
-76.4041
eV

Electronic Structure

Indirect band gap
1.2226
eV
Direct band gap
1.2226
eV
DOS at Fermi level
-0.0061
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_14678_spg2

Decomposition

CsCuO

Computed at

2025-01-20 01:57:24

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: agm075404801).

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 agm075404801
data_agm075404801
_cell_length_a     6.23763
_cell_length_b     6.31558
_cell_length_c     15.29148
_cell_angle_alpha  88.85997
_cell_angle_beta   88.19403
_cell_angle_gamma  58.17971
_cell_volume       511.60191
_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 0.59929 0.71294 0.82482 1.00000
  Cs2 Cs 0.67676 0.63951 0.48954 1.00000
  Cs3 Cs 0.72978 0.58400 0.17125 1.00000
  Cs4 Cs 0.32422 0.36087 0.33634 1.00000
  Cs5 Cs 0.39749 0.28773 0.99972 1.00000
  Cs6 Cs 0.27091 0.41589 0.65443 1.00000
  Cu1 Cu 0.00541 0.97797 0.24936 1.00000
  Cu2 Cu 0.99981 0.99909 0.91294 1.00000
  Cu3 Cu 0.99548 0.02303 0.57726 1.00000
  Cu4 Cu 0.85092 0.13882 0.74422 1.00000
  Cu5 Cu 0.00057 0.00047 0.41317 1.00000
  Cu6 Cu 0.14888 0.86038 0.08235 1.00000
  O1 O 0.10873 0.76128 0.50014 1.00000
  O2 O 0.11476 0.70642 0.17973 1.00000
  O3 O 0.73961 0.06260 0.84427 1.00000
  O4 O 0.25994 0.93478 0.98179 1.00000
  O5 O 0.88511 0.29417 0.64720 1.00000
  O6 O 0.89234 0.24003 0.32631 1.00000
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