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Cs5Cu(ClO)2

Alexandria ALEX

Alex-ID: agm035909538 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Cs5Cu(ClO)2
Alex-ID
agm035909538
Elements
4
Sites
20
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
678.77
ų
Cell a
5.9282
Å
Cell b
7.8881
Å
Cell c
14.5155
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Cu(ClO)2
Cs
10.00 · 50.0%
Cu
2.00 · 10.0%
Cl
4.00 · 20.0%
O
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-1.6331
eV/atom
Corrected total energy
-74.3951
eV
Raw total energy
-71.5860
eV

Electronic Structure

Indirect band gap
0.9307
eV
Direct band gap
0.9307
eV
DOS at Fermi level
-0.0970
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C2D5_19_spg55

Decomposition

Cs3CuO2 CsCl

Computed at

2024-12-28 19:54:56

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: agm035909538).

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 agm035909538
data_agm035909538
_cell_length_a     5.92817
_cell_length_b     7.88807
_cell_length_c     14.51548
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       678.77110
_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 0.00000 0.82026 0.09947 1.00000
  Cs2 Cs 0.00000 0.67974 0.59947 1.00000
  Cs3 Cs 0.50000 0.15028 0.22428 1.00000
  Cs4 Cs 0.50000 0.00000 0.50000 1.00000
  Cs5 Cs 0.00000 0.17974 0.90053 1.00000
  Cs6 Cs 0.00000 0.32026 0.40053 1.00000
  Cs7 Cs 0.50000 0.34972 0.72428 1.00000
  Cs8 Cs 0.50000 0.84972 0.77572 1.00000
  Cs9 Cs 0.50000 0.65028 0.27572 1.00000
  Cs10 Cs 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.00000 0.11261 0.65120 1.00000
  Cl2 Cl 0.00000 0.88739 0.34880 1.00000
  Cl3 Cl 0.00000 0.61261 0.84880 1.00000
  Cl4 Cl 0.00000 0.38739 0.15120 1.00000
  O1 O 0.50000 0.14625 0.90264 1.00000
  O2 O 0.50000 0.35375 0.40264 1.00000
  O3 O 0.50000 0.64625 0.59736 1.00000
  O4 O 0.50000 0.85375 0.09736 1.00000
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