K3NaP2O7
Alexandria ALEXAlex-ID: agm020033130 · Space group: C222_1 (#20)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D7_17_spg20
Na4P2O7 K4P2O7
2024-10-01 15:16:30.664620
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020033130).
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 agm020033130
data_agm020033130
_cell_length_a 5.89683
_cell_length_b 5.89683
_cell_length_c 13.76330
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 117.29524
_cell_volume 425.29850
_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 0.61796 0.61796 0.00000 1.00000
K2 K 0.38204 0.38204 0.50000 1.00000
K3 K 0.25994 0.93945 0.11265 1.00000
K4 K 0.93945 0.25994 0.88735 1.00000
K5 K 0.74006 0.06055 0.61265 1.00000
K6 K 0.06055 0.74006 0.38735 1.00000
Na1 Na 0.51147 0.48853 0.25000 1.00000
Na2 Na 0.48853 0.51147 0.75000 1.00000
P1 P 0.93016 0.29008 0.15036 1.00000
P2 P 0.29008 0.93016 0.84964 1.00000
P3 P 0.06984 0.70992 0.65036 1.00000
P4 P 0.70992 0.06984 0.34964 1.00000
O1 O 0.85841 0.50437 0.17240 1.00000
O2 O 0.50437 0.85841 0.82760 1.00000
O3 O 0.14159 0.49563 0.67240 1.00000
O4 O 0.49563 0.14159 0.32760 1.00000
O5 O 0.21781 0.39486 0.13011 1.00000
O6 O 0.39486 0.21781 0.86989 1.00000
O7 O 0.78219 0.60514 0.63011 1.00000
O8 O 0.60514 0.78219 0.36989 1.00000
O9 O 0.76391 0.10298 0.07206 1.00000
O10 O 0.10298 0.76391 0.92794 1.00000
O11 O 0.23609 0.89702 0.57206 1.00000
O12 O 0.89702 0.23609 0.42794 1.00000
O13 O 0.88394 0.11606 0.25000 1.00000
O14 O 0.11606 0.88394 0.75000 1.00000
