NaCrP2HO7
Alexandria ALEXAlex-ID: agm006335014 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2E7_7_spg2
NaP(HO2)2 NaCrP2O7 CrP H2O
2024-02-27 14:00:45.973596
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006335014).
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 agm006335014
data_agm006335014
_cell_length_a 6.11474
_cell_length_b 6.65615
_cell_length_c 7.73112
_cell_angle_alpha 95.07113
_cell_angle_beta 92.06293
_cell_angle_gamma 109.31712
_cell_volume 295.07097
_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
Na1 Na 0.28272 0.31470 0.18800 1.00000
Na2 Na 0.71728 0.68530 0.81200 1.00000
Cr1 Cr 0.73457 0.14259 0.31315 1.00000
Cr2 Cr 0.26543 0.85741 0.68685 1.00000
P1 P 0.23726 0.79981 0.12096 1.00000
P2 P 0.76274 0.20019 0.87904 1.00000
P3 P 0.85097 0.66921 0.37164 1.00000
P4 P 0.14903 0.33079 0.62836 1.00000
H1 H 0.54656 0.71791 0.16890 1.00000
H2 H 0.45344 0.28209 0.83110 1.00000
O1 O 0.39588 0.65596 0.08499 1.00000
O2 O 0.60412 0.34404 0.91501 1.00000
O3 O 0.90660 0.20097 0.04051 1.00000
O4 O 0.09340 0.79903 0.95949 1.00000
O5 O 0.07719 0.67449 0.26548 1.00000
O6 O 0.92281 0.32551 0.73452 1.00000
O7 O 0.74290 0.82494 0.29537 1.00000
O8 O 0.25710 0.17506 0.70463 1.00000
O9 O 0.39117 0.01796 0.20961 1.00000
O10 O 0.60883 0.98204 0.79039 1.00000
O11 O 0.68317 0.43945 0.33849 1.00000
O12 O 0.31683 0.56055 0.66151 1.00000
O13 O 0.05914 0.26048 0.43859 1.00000
O14 O 0.94086 0.73952 0.56141 1.00000
