Ca6NbO8
Alexandria ALEXAlex-ID: agm005995597 · Space group: Fm-3m (#225)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C8_4_spg225
Ca4Nb2O9 CaNb2O4 CaO
2023-08-31 09:55:44.481852
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005995597).
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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm005995597
data_agm005995597
_cell_length_a 6.76972
_cell_length_b 6.76972
_cell_length_c 6.76972
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 219.38006
_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
Ca1 Ca 0.00000 0.50000 0.50000 1.00000
Ca2 Ca 0.50000 0.00000 0.00000 1.00000
Ca3 Ca 0.50000 0.50000 0.00000 1.00000
Ca4 Ca 0.00000 0.00000 0.50000 1.00000
Ca5 Ca 0.00000 0.50000 0.00000 1.00000
Ca6 Ca 0.50000 0.00000 0.50000 1.00000
Nb1 Nb 0.00000 0.00000 0.00000 1.00000
O1 O 0.75000 0.75000 0.75000 1.00000
O2 O 0.25000 0.25000 0.25000 1.00000
O3 O 0.77996 0.22004 0.22004 1.00000
O4 O 0.22004 0.77996 0.77996 1.00000
O5 O 0.22004 0.22004 0.77996 1.00000
O6 O 0.77996 0.77996 0.22004 1.00000
O7 O 0.77996 0.22004 0.77996 1.00000
O8 O 0.22004 0.77996 0.22004 1.00000
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