K2Zr3Cr(PO4)6
Alexandria ALEXAlex-ID: agm010953864 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6E24_0_spg146
ZrP2O7 CrPO4 KCrP2O7 KO12 KZr2(PO4)3
2024-09-22 15:27:04.814286
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010953864).
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 agm010953864
data_agm010953864
_cell_length_a 9.47125
_cell_length_b 9.47125
_cell_length_c 9.47125
_cell_angle_alpha 55.20577
_cell_angle_beta 55.20577
_cell_angle_gamma 55.20577
_cell_volume 533.81185
_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 0.00181 0.00181 0.00181 1.00000
K2 K 0.50015 0.50015 0.50015 1.00000
Zr1 Zr 0.35161 0.35161 0.35161 1.00000
Zr2 Zr 0.64987 0.64987 0.64987 1.00000
Zr3 Zr 0.85110 0.85110 0.85110 1.00000
Cr1 Cr 0.15113 0.15113 0.15113 1.00000
P1 P 0.03733 0.45375 0.76358 1.00000
P2 P 0.52631 0.25191 0.96615 1.00000
P3 P 0.25191 0.96615 0.52631 1.00000
P4 P 0.76358 0.03733 0.45375 1.00000
P5 P 0.45375 0.76358 0.03733 1.00000
P6 P 0.96615 0.52631 0.25191 1.00000
O1 O 0.01324 0.62819 0.76474 1.00000
O2 O 0.06630 0.28570 0.93825 1.00000
O3 O 0.08193 0.92804 0.70011 1.00000
O4 O 0.48300 0.74995 0.86612 1.00000
O5 O 0.20856 0.41649 0.59096 1.00000
O6 O 0.55628 0.42873 0.79838 1.00000
O7 O 0.25842 0.13516 0.50782 1.00000
O8 O 0.98963 0.35739 0.24128 1.00000
O9 O 0.24128 0.98963 0.35739 1.00000
O10 O 0.70011 0.08193 0.92804 1.00000
O11 O 0.13516 0.50782 0.25842 1.00000
O12 O 0.42873 0.79838 0.55628 1.00000
O13 O 0.59096 0.20856 0.41649 1.00000
O14 O 0.86612 0.48300 0.74995 1.00000
O15 O 0.28570 0.93825 0.06630 1.00000
O16 O 0.76474 0.01324 0.62819 1.00000
O17 O 0.74995 0.86612 0.48300 1.00000
O18 O 0.41649 0.59096 0.20856 1.00000
O19 O 0.79838 0.55628 0.42873 1.00000
O20 O 0.50782 0.25842 0.13516 1.00000
O21 O 0.35739 0.24128 0.98963 1.00000
O22 O 0.62819 0.76474 0.01324 1.00000
O23 O 0.93825 0.06630 0.28570 1.00000
O24 O 0.92804 0.70011 0.08193 1.00000
