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CsMn(RuO4)2

Alexandria ALEX

Alex-ID: agm004884437 · Space group: C2/m (#12)

Basic Information

Formula
CsMn(RuO4)2
Alex-ID
agm004884437
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.78
ų
Cell a
5.4312
Å
Cell b
5.4312
Å
Cell c
8.7863
Å
α angle
84.63
°
β angle
84.63
°
γ angle
65.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMn(RuO4)2
Cs
1.00 · 8.3%
Mn
1.00 · 8.3%
Ru
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
-1.5686
eV/atom
Corrected total energy
-87.0663
eV
Raw total energy
-79.7671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
8.0556
Total magnetisation
1.9850
μB

Additional Information

Prototype ID

ABC2D8_34_spg12

Decomposition

MnRu3O8 CsMn8O16 Cs(RuO4)2 CsRuO4

Computed at

2023-01-04 16:46:05.581419

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: agm004884437).

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 agm004884437
data_agm004884437
_cell_length_a     5.43116
_cell_length_b     5.43116
_cell_length_c     8.78631
_cell_angle_alpha  84.63201
_cell_angle_beta   84.63201
_cell_angle_gamma  65.72141
_cell_volume       234.78175
_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 0.00000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.62206 0.62206 0.19703 1.00000
  Ru2 Ru 0.37794 0.37794 0.80297 1.00000
  O1 O 0.73401 0.23329 0.82600 1.00000
  O2 O 0.77173 0.77173 0.04906 1.00000
  O3 O 0.68053 0.68053 0.38085 1.00000
  O4 O 0.31947 0.31947 0.61915 1.00000
  O5 O 0.22827 0.22827 0.95094 1.00000
  O6 O 0.23329 0.73401 0.82600 1.00000
  O7 O 0.76671 0.26599 0.17400 1.00000
  O8 O 0.26599 0.76671 0.17400 1.00000
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