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CsNbO3

Alexandria ALEX

Alex-ID: agm005778100 · Space group: C2/m (#12)

Basic Information

Formula
CsNbO3
Alex-ID
agm005778100
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.26
ų
Cell a
8.1285
Å
Cell b
7.0510
Å
Cell c
7.0510
Å
α angle
47.21
°
β angle
64.31
°
γ angle
64.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNbO3
Cs
2.00 · 20.0%
Nb
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-2.8469
eV/atom
Corrected total energy
-80.0707
eV
Raw total energy
-75.8569
eV

Electronic Structure

Indirect band gap
3.7112
eV
Direct band gap
3.7186
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_51_spg2

Decomposition

CsNbO3

Computed at

2023-07-08 00:29:06.868898

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: agm005778100).

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 agm005778100
data_agm005778100
_cell_length_a     8.12845
_cell_length_b     7.05097
_cell_length_c     7.05095
_cell_angle_alpha  47.20799
_cell_angle_beta   64.31038
_cell_angle_gamma  64.30780
_cell_volume       261.26261
_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 0.73477 0.13220 0.02848 1.00000
  Cs2 Cs 0.30578 0.92180 0.81814 1.00000
  Nb1 Nb 0.09147 0.28615 0.18247 1.00000
  Nb2 Nb 0.94907 0.76784 0.66415 1.00000
  O1 O 0.94571 0.65003 0.02497 1.00000
  O2 O 0.09482 0.92534 0.30027 1.00000
  O3 O 0.72383 0.77171 0.66800 1.00000
  O4 O 0.31672 0.28229 0.17862 1.00000
  O5 O 0.94573 0.12865 0.54635 1.00000
  O6 O 0.09484 0.40396 0.82165 1.00000
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