KEr(PO3)4
Alexandria ALEXAlex-ID: agm022045786 · Space group: P2_1 (#4)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4D12_29_spg4
Er(PO3)3 KPO3
2024-11-08 05:47:24.585439
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm022045786).
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 agm022045786
data_agm022045786
_cell_length_a 8.94588
_cell_length_b 7.49151
_cell_length_c 8.08475
_cell_angle_alpha 81.46431
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 535.82324
_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 0.34153 0.78271 0.19296 1.00000
K2 K 0.84153 0.21729 0.80704 1.00000
Er1 Er 0.48929 0.72124 0.69594 1.00000
Er2 Er 0.98929 0.27876 0.30406 1.00000
P1 P 0.86742 0.86482 0.54871 1.00000
P2 P 0.36742 0.13518 0.45129 1.00000
P3 P 0.60713 0.42478 0.38873 1.00000
P4 P 0.10713 0.57522 0.61127 1.00000
P5 P 0.41553 0.14049 0.80851 1.00000
P6 P 0.91553 0.85951 0.19149 1.00000
P7 P 0.22993 0.41310 0.93974 1.00000
P8 P 0.72993 0.58690 0.06026 1.00000
O1 O 0.25295 0.67258 0.58099 1.00000
O2 O 0.75295 0.32742 0.41901 1.00000
O3 O 0.47477 0.28991 0.35230 1.00000
O4 O 0.97477 0.71009 0.64770 1.00000
O5 O 0.33679 0.20480 0.62710 1.00000
O6 O 0.83679 0.79520 0.37290 1.00000
O7 O 0.45130 0.95893 0.47845 1.00000
O8 O 0.95130 0.04107 0.52155 1.00000
O9 O 0.40903 0.93610 0.84653 1.00000
O10 O 0.90903 0.06390 0.15347 1.00000
O11 O 0.10556 0.44470 0.79070 1.00000
O12 O 0.60556 0.55530 0.20930 1.00000
O13 O 0.85117 0.44910 0.09651 1.00000
O14 O 0.35117 0.55090 0.90349 1.00000
O15 O 0.15017 0.39894 0.10230 1.00000
O16 O 0.65017 0.60106 0.89770 1.00000
O17 O 0.55389 0.54001 0.51366 1.00000
O18 O 0.05389 0.45999 0.48634 1.00000
O19 O 0.78713 0.78915 0.07489 1.00000
O20 O 0.28713 0.21085 0.92511 1.00000
O21 O 0.22353 0.14153 0.35687 1.00000
O22 O 0.72353 0.85847 0.64313 1.00000
O23 O 0.05962 0.76664 0.17834 1.00000
O24 O 0.55962 0.23336 0.82166 1.00000
