CsNbO3
Alexandria ALEXAlex-ID: agm005778100 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_51_spg2
CsNbO3
2023-07-08 00:29:06.868898
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005778100).
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
@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
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# 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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