KNd(PO3)4
Alexandria ALEXAlex-ID: agm018333340 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4D12_69_spg36
KNd(PO3)4
2024-12-31 16:38:57
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm018333340).
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 agm018333340
data_agm018333340
_cell_length_a 7.32823
_cell_length_b 7.32823
_cell_length_c 11.92062
_cell_angle_alpha 90.03894
_cell_angle_beta 89.96106
_cell_angle_gamma 60.95422
_cell_volume 559.65883
_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
K1 K 0.59849 0.15925 0.63919 1.00000
K2 K 0.84075 0.40151 0.13919 1.00000
Nd1 Nd 0.26055 0.83121 0.12901 1.00000
Nd2 Nd 0.16879 0.73945 0.62901 1.00000
P1 P 0.55079 0.58424 0.39493 1.00000
P2 P 0.12200 0.25297 0.56075 1.00000
P3 P 0.41576 0.44921 0.89493 1.00000
P4 P 0.74703 0.87800 0.06075 1.00000
P5 P 0.38727 0.27466 0.11036 1.00000
P6 P 0.92774 0.13063 0.39113 1.00000
P7 P 0.72534 0.61273 0.61036 1.00000
P8 P 0.86937 0.07226 0.89113 1.00000
O1 O 0.21414 0.39565 0.56408 1.00000
O2 O 0.00449 0.08089 0.98390 1.00000
O3 O 0.24253 0.03802 0.60888 1.00000
O4 O 0.91911 0.99551 0.48390 1.00000
O5 O 0.76266 0.93375 0.93034 1.00000
O6 O 0.95835 0.99724 0.77645 1.00000
O7 O 0.00276 0.04165 0.27645 1.00000
O8 O 0.35643 0.62393 0.45563 1.00000
O9 O 0.52866 0.68980 0.28407 1.00000
O10 O 0.35403 0.30854 0.97502 1.00000
O11 O 0.06625 0.23734 0.43034 1.00000
O12 O 0.96198 0.75747 0.10888 1.00000
O13 O 0.69639 0.33241 0.37816 1.00000
O14 O 0.37607 0.64357 0.95563 1.00000
O15 O 0.31020 0.47134 0.78407 1.00000
O16 O 0.53449 0.63234 0.66701 1.00000
O17 O 0.89307 0.36570 0.61929 1.00000
O18 O 0.25913 0.17612 0.14651 1.00000
O19 O 0.82388 0.74087 0.64651 1.00000
O20 O 0.63430 0.10693 0.11929 1.00000
O21 O 0.66759 0.30361 0.87816 1.00000
O22 O 0.69146 0.64597 0.47502 1.00000
O23 O 0.60435 0.78586 0.06408 1.00000
O24 O 0.36766 0.46551 0.16701 1.00000
