ZnCrP2O7
Alexandria ALEXAlex-ID: agm005266496 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D7_71_spg2
Zn2P2O7 Cr2P2O7
2023-05-09 05:32:09.036636
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005266496).
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 agm005266496
data_agm005266496
_cell_length_a 5.50322
_cell_length_b 6.51472
_cell_length_c 7.58356
_cell_angle_alpha 99.34767
_cell_angle_beta 87.24590
_cell_angle_gamma 108.07523
_cell_volume 255.03474
_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
Zn1 Zn 0.67354 0.65548 0.35519 1.00000
Zn2 Zn 0.32646 0.34452 0.64481 1.00000
Cr1 Cr 0.28320 0.84204 0.17479 1.00000
Cr2 Cr 0.71680 0.15796 0.82521 1.00000
P1 P 0.81150 0.68564 0.90647 1.00000
P2 P 0.18850 0.31436 0.09353 1.00000
P3 P 0.78128 0.19961 0.38490 1.00000
P4 P 0.21872 0.80039 0.61510 1.00000
O1 O 0.90598 0.69166 0.09604 1.00000
O2 O 0.09402 0.30834 0.90396 1.00000
O3 O 0.68991 0.86124 0.89350 1.00000
O4 O 0.31009 0.13876 0.10650 1.00000
O5 O 0.64097 0.45472 0.82796 1.00000
O6 O 0.35903 0.54528 0.17204 1.00000
O7 O 0.38875 0.65049 0.57096 1.00000
O8 O 0.61125 0.34951 0.42904 1.00000
O9 O 0.96633 0.21987 0.53402 1.00000
O10 O 0.03367 0.78013 0.46598 1.00000
O11 O 0.92734 0.27565 0.20714 1.00000
O12 O 0.07266 0.72435 0.79286 1.00000
O13 O 0.38029 0.04106 0.67472 1.00000
O14 O 0.61971 0.95894 0.32528 1.00000
