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Cs5Cr2O6

Alexandria ALEX

Alex-ID: agm005672899 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Cs5Cr2O6
Alex-ID
agm005672899
Elements
3
Sites
26
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
652.45
ų
Cell a
6.8236
Å
Cell b
6.8236
Å
Cell c
15.6068
Å
α angle
81.59
°
β angle
81.59
°
γ angle
65.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Cr2O6
Cs
10.00 · 38.5%
Cr
4.00 · 15.4%
O
12.00 · 46.2%

Energy & Stability

Energy above hull
0.0765
eV/atom
Formation energy
-1.7716
eV/atom
Corrected total energy
-152.6180
eV
Raw total energy
-136.1385
eV

Electronic Structure

Indirect band gap
0.3933
eV
Direct band gap
0.3933
eV
DOS at Fermi level
0.8349
Total magnetisation
5.9985
μB

Additional Information

Prototype ID

A2B5C6_132_spg15

Decomposition

Cs6Cr2O7 Cr2O3 Cr

Computed at

2023-06-21 19:49:52.428414

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: agm005672899).

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 agm005672899
data_agm005672899
_cell_length_a     6.82357
_cell_length_b     6.82357
_cell_length_c     15.60679
_cell_angle_alpha  81.59294
_cell_angle_beta   81.59294
_cell_angle_gamma  65.75323
_cell_volume       652.44956
_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 0.67069 0.19412 0.99456 1.00000
  Cs2 Cs 0.80588 0.32931 0.50544 1.00000
  Cs3 Cs 0.32931 0.80588 0.00544 1.00000
  Cs4 Cs 0.19412 0.67069 0.49456 1.00000
  Cs5 Cs 0.79429 0.89853 0.70919 1.00000
  Cs6 Cs 0.10147 0.20571 0.79081 1.00000
  Cs7 Cs 0.20571 0.10147 0.29081 1.00000
  Cs8 Cs 0.89853 0.79429 0.20919 1.00000
  Cs9 Cs 0.41061 0.58939 0.75000 1.00000
  Cs10 Cs 0.58939 0.41061 0.25000 1.00000
  Cr1 Cr 0.37309 0.07867 0.57418 1.00000
  Cr2 Cr 0.92133 0.62691 0.92582 1.00000
  Cr3 Cr 0.62691 0.92133 0.42582 1.00000
  Cr4 Cr 0.07867 0.37309 0.07418 1.00000
  O1 O 0.16425 0.99584 0.62589 1.00000
  O2 O 0.00416 0.83575 0.87411 1.00000
  O3 O 0.83575 0.00416 0.37411 1.00000
  O4 O 0.99584 0.16425 0.12589 1.00000
  O5 O 0.40507 0.26541 0.63551 1.00000
  O6 O 0.73459 0.59493 0.86449 1.00000
  O7 O 0.59493 0.73459 0.36449 1.00000
  O8 O 0.26541 0.40507 0.13551 1.00000
  O9 O 0.63969 0.83572 0.54744 1.00000
  O10 O 0.16428 0.36031 0.95256 1.00000
  O11 O 0.36031 0.16428 0.45256 1.00000
  O12 O 0.83572 0.63969 0.04744 1.00000
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