Ca5Nb3ClO12
Alexandria ALEXAlex-ID: agm020857044 · Space group: P6_3/m (#176)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C5D12_0_spg176
Ca4Nb2O9 Ca2Nb2O7 CaCl2
2025-01-21 08:59:02
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020857044).
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 agm020857044
data_agm020857044
_cell_length_a 10.80597
_cell_length_b 10.80597
_cell_length_c 6.70660
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 678.20377
_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 0.33333 0.66667 0.49256 1.00000
Ca2 Ca 0.66667 0.33333 0.99256 1.00000
Ca3 Ca 0.66667 0.33333 0.50744 1.00000
Ca4 Ca 0.33333 0.66667 0.00744 1.00000
Ca5 Ca 0.77668 0.73032 0.25000 1.00000
Ca6 Ca 0.95364 0.22332 0.25000 1.00000
Ca7 Ca 0.26968 0.04636 0.25000 1.00000
Ca8 Ca 0.22332 0.26968 0.75000 1.00000
Ca9 Ca 0.04636 0.77668 0.75000 1.00000
Ca10 Ca 0.73032 0.95364 0.75000 1.00000
Nb1 Nb 0.97238 0.58255 0.25000 1.00000
Nb2 Nb 0.61017 0.02762 0.25000 1.00000
Nb3 Nb 0.41745 0.38983 0.25000 1.00000
Nb4 Nb 0.02762 0.41745 0.75000 1.00000
Nb5 Nb 0.38983 0.97238 0.75000 1.00000
Nb6 Nb 0.58255 0.61017 0.75000 1.00000
Cl1 Cl 0.00000 0.00000 0.50000 1.00000
Cl2 Cl 0.00000 0.00000 0.00000 1.00000
O1 O 0.16324 0.63212 0.25000 1.00000
O2 O 0.46888 0.83676 0.25000 1.00000
O3 O 0.36788 0.53112 0.25000 1.00000
O4 O 0.83676 0.36788 0.75000 1.00000
O5 O 0.53112 0.16324 0.75000 1.00000
O6 O 0.63212 0.46888 0.75000 1.00000
O7 O 0.84989 0.37961 0.25000 1.00000
O8 O 0.52972 0.15011 0.25000 1.00000
O9 O 0.62039 0.47028 0.25000 1.00000
O10 O 0.15011 0.62039 0.75000 1.00000
O11 O 0.47028 0.84989 0.75000 1.00000
O12 O 0.37961 0.52972 0.75000 1.00000
O13 O 0.91961 0.65678 0.46497 1.00000
O14 O 0.73717 0.08039 0.46497 1.00000
O15 O 0.34322 0.26283 0.46497 1.00000
O16 O 0.08039 0.34322 0.96497 1.00000
O17 O 0.26283 0.91961 0.96497 1.00000
O18 O 0.65678 0.73717 0.96497 1.00000
O19 O 0.08039 0.34322 0.53503 1.00000
O20 O 0.26283 0.91961 0.53503 1.00000
O21 O 0.65678 0.73717 0.53503 1.00000
O22 O 0.91961 0.65678 0.03503 1.00000
O23 O 0.73717 0.08039 0.03503 1.00000
O24 O 0.34322 0.26283 0.03503 1.00000
