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CsMnNbO4

Alexandria ALEX

Alex-ID: agm005050893 · Space group: P2_1/m (#11)

Basic Information

Formula
CsMnNbO4
Alex-ID
agm005050893
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
322.96
ų
Cell a
5.9533
Å
Cell b
6.2014
Å
Cell c
8.7518
Å
α angle
90.00
°
β angle
88.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMnNbO4
Cs
2.00 · 14.3%
Mn
2.00 · 14.3%
Nb
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-2.5679
eV/atom
Corrected total energy
-115.8073
eV
Raw total energy
-106.8273
eV

Electronic Structure

Indirect band gap
2.9841
eV
Direct band gap
2.9863
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD4_671_spg11

Decomposition

CsNbO3 MnO

Computed at

2022-07-16 06:24:59.675255

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: agm005050893).

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 agm005050893
data_agm005050893
_cell_length_a     5.95325
_cell_length_b     6.20142
_cell_length_c     8.75177
_cell_angle_alpha  90.00000
_cell_angle_beta   88.28134
_cell_angle_gamma  90.00000
_cell_volume       322.95772
_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 0.79141 0.75000 0.96846 1.00000
  Cs2 Cs 0.20859 0.25000 0.03154 1.00000
  Mn1 Mn 0.87891 0.75000 0.48056 1.00000
  Mn2 Mn 0.12109 0.25000 0.51944 1.00000
  Nb1 Nb 0.32244 0.75000 0.28893 1.00000
  Nb2 Nb 0.67756 0.25000 0.71107 1.00000
  O1 O 0.84419 0.48667 0.62859 1.00000
  O2 O 0.15581 0.98667 0.37141 1.00000
  O3 O 0.15581 0.51333 0.37141 1.00000
  O4 O 0.84419 0.01333 0.62859 1.00000
  O5 O 0.29286 0.75000 0.08004 1.00000
  O6 O 0.70714 0.25000 0.91996 1.00000
  O7 O 0.63055 0.75000 0.32560 1.00000
  O8 O 0.36945 0.25000 0.67440 1.00000
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