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Cs5Mn2O6

Alexandria ALEX

Alex-ID: agm005672842 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Cs5Mn2O6
Alex-ID
agm005672842
Elements
3
Sites
26
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
664.52
ų
Cell a
6.9461
Å
Cell b
6.9461
Å
Cell c
14.9446
Å
α angle
82.66
°
β angle
82.66
°
γ angle
68.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Mn2O6
Cs
10.00 · 38.5%
Mn
4.00 · 15.4%
O
12.00 · 46.2%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-1.6959
eV/atom
Corrected total energy
-148.8346
eV
Raw total energy
-133.6837
eV

Electronic Structure

Indirect band gap
0.1700
eV
Direct band gap
0.1700
eV
DOS at Fermi level
4.5895
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

A2B5C6_3_spg15

Decomposition

Cs3MnO3 Cs3MnO4 CsMnO2

Computed at

2023-06-20 09:07:27.345346

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: agm005672842).

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 agm005672842
data_agm005672842
_cell_length_a     6.94611
_cell_length_b     6.94611
_cell_length_c     14.94459
_cell_angle_alpha  82.66053
_cell_angle_beta   82.66052
_cell_angle_gamma  68.88502
_cell_volume       664.52194
_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 0.66672 0.22462 0.99328 1.00000
  Cs2 Cs 0.77538 0.33328 0.50672 1.00000
  Cs3 Cs 0.33328 0.77538 0.00672 1.00000
  Cs4 Cs 0.22462 0.66672 0.49328 1.00000
  Cs5 Cs 0.78337 0.90588 0.70727 1.00000
  Cs6 Cs 0.09412 0.21663 0.79273 1.00000
  Cs7 Cs 0.21663 0.09412 0.29273 1.00000
  Cs8 Cs 0.90588 0.78337 0.20727 1.00000
  Cs9 Cs 0.39055 0.60945 0.75000 1.00000
  Cs10 Cs 0.60945 0.39055 0.25000 1.00000
  Mn1 Mn 0.35845 0.08989 0.57285 1.00000
  Mn2 Mn 0.91011 0.64155 0.92715 1.00000
  Mn3 Mn 0.64155 0.91011 0.42715 1.00000
  Mn4 Mn 0.08989 0.35845 0.07285 1.00000
  O1 O 0.14035 0.01614 0.62339 1.00000
  O2 O 0.98386 0.85965 0.87661 1.00000
  O3 O 0.85965 0.98386 0.37661 1.00000
  O4 O 0.01614 0.14035 0.12339 1.00000
  O5 O 0.39412 0.27741 0.63877 1.00000
  O6 O 0.72259 0.60588 0.86123 1.00000
  O7 O 0.60588 0.72259 0.36123 1.00000
  O8 O 0.27741 0.39412 0.13877 1.00000
  O9 O 0.56196 0.81363 0.54921 1.00000
  O10 O 0.18637 0.43804 0.95079 1.00000
  O11 O 0.43804 0.18637 0.45079 1.00000
  O12 O 0.81363 0.56196 0.04921 1.00000
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