K4In3Fe(P2O7)4
Alexandria ALEXAlex-ID: agm011021978 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8E28_3_spg1
KFeP2O7 KInP2O7
2024-11-02 14:37:57.364812
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011021978).
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 agm011021978
data_agm011021978
_cell_length_a 7.81676
_cell_length_b 8.41612
_cell_length_c 9.99000
_cell_angle_alpha 90.24246
_cell_angle_beta 112.64180
_cell_angle_gamma 90.08138
_cell_volume 606.54928
_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 0.71503 0.52642 0.69251 1.00000
K2 K 0.28868 0.02199 0.80854 1.00000
K3 K 0.28451 0.47493 0.30522 1.00000
K4 K 0.70974 0.97289 0.19134 1.00000
In1 In 0.74220 0.51012 0.24922 1.00000
In2 In 0.74278 0.99104 0.74713 1.00000
In3 In 0.25923 0.48854 0.75119 1.00000
Fe1 Fe 0.25304 0.01211 0.25245 1.00000
P1 P 0.06453 0.24708 0.96088 1.00000
P2 P 0.94379 0.74989 0.54402 1.00000
P3 P 0.94557 0.75419 0.04706 1.00000
P4 P 0.05512 0.24295 0.45191 1.00000
P5 P 0.67676 0.28789 0.95137 1.00000
P6 P 0.32505 0.78976 0.54412 1.00000
P7 P 0.32541 0.71741 0.05226 1.00000
P8 P 0.66730 0.21061 0.44786 1.00000
O1 O 0.68527 0.30452 0.10607 1.00000
O2 O 0.30776 0.81523 0.38796 1.00000
O3 O 0.31280 0.70063 0.89581 1.00000
O4 O 0.68840 0.19745 0.60614 1.00000
O5 O 0.17314 0.20812 0.12123 1.00000
O6 O 0.83133 0.71951 0.38291 1.00000
O7 O 0.83167 0.78492 0.88643 1.00000
O8 O 0.16845 0.27370 0.61366 1.00000
O9 O 0.53792 0.40042 0.84369 1.00000
O10 O 0.46806 0.89767 0.65444 1.00000
O11 O 0.46809 0.60693 0.15795 1.00000
O12 O 0.51836 0.10016 0.34504 1.00000
O13 O 0.00456 0.09768 0.86686 1.00000
O14 O 0.99987 0.59532 0.63074 1.00000
O15 O 0.00987 0.90767 0.13638 1.00000
O16 O 0.00186 0.39756 0.36586 1.00000
O17 O 0.87532 0.34286 0.94704 1.00000
O18 O 0.13221 0.84436 0.55875 1.00000
O19 O 0.13020 0.65613 0.05871 1.00000
O20 O 0.86122 0.15244 0.43549 1.00000
O21 O 0.64668 0.11258 0.90377 1.00000
O22 O 0.35187 0.61284 0.58744 1.00000
O23 O 0.34763 0.89215 0.10304 1.00000
O24 O 0.64133 0.38605 0.40112 1.00000
O25 O 0.17043 0.36275 0.90439 1.00000
O26 O 0.84272 0.86282 0.60632 1.00000
O27 O 0.84219 0.64297 0.10887 1.00000
O28 O 0.15204 0.12674 0.38682 1.00000
