CaNbO3
Alexandria ALEXAlex-ID: agm002170969 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_20_spg148
Ca4Nb2O9 Ca2Nb2O7 CaNb2O4
2018-06-07 23:51:55
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002170969).
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 agm002170969
data_agm002170969
_cell_length_a 5.35032
_cell_length_b 5.43796
_cell_length_c 5.99656
_cell_angle_alpha 67.31130
_cell_angle_beta 64.83236
_cell_angle_gamma 61.52525
_cell_volume 135.08310
_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
Nb1 Nb 0.86368 0.86278 0.46897 1.00000
Nb2 Nb 0.13632 0.13722 0.53103 1.00000
Ca1 Ca 0.63897 0.64865 0.07743 1.00000
Ca2 Ca 0.36103 0.35135 0.92257 1.00000
O1 O 0.54160 0.98384 0.27385 1.00000
O2 O 0.19628 0.57366 0.28728 1.00000
O3 O 0.04191 0.77708 0.75687 1.00000
O4 O 0.95809 0.22292 0.24313 1.00000
O5 O 0.80372 0.42634 0.71272 1.00000
O6 O 0.45840 0.01616 0.72615 1.00000
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