CrPO4
Alexandria ALEXAlex-ID: agm005223873 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_75_spg2
CrPO4
2023-05-10 00:32:54.648044
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005223873).
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 agm005223873
data_agm005223873
_cell_length_a 5.69139
_cell_length_b 6.40896
_cell_length_c 9.58682
_cell_angle_alpha 75.15098
_cell_angle_beta 75.90132
_cell_angle_gamma 81.42693
_cell_volume 326.42519
_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
Cr1 Cr 0.74174 0.33206 0.94142 1.00000
Cr2 Cr 0.12549 0.59378 0.68880 1.00000
Cr3 Cr 0.87451 0.40622 0.31120 1.00000
Cr4 Cr 0.25826 0.66794 0.05858 1.00000
P1 P 0.82231 0.79362 0.97559 1.00000
P2 P 0.70172 0.64410 0.60142 1.00000
P3 P 0.29828 0.35590 0.39858 1.00000
P4 P 0.17769 0.20638 0.02441 1.00000
O1 O 0.62784 0.64976 0.96730 1.00000
O2 O 0.06848 0.73150 0.87389 1.00000
O3 O 0.73423 0.03034 0.93837 1.00000
O4 O 0.11344 0.28912 0.86899 1.00000
O5 O 0.78953 0.44739 0.72668 1.00000
O6 O 0.89053 0.80333 0.59163 1.00000
O7 O 0.43668 0.72380 0.65541 1.00000
O8 O 0.26225 0.43002 0.54139 1.00000
O9 O 0.73775 0.56998 0.45861 1.00000
O10 O 0.56332 0.27620 0.34459 1.00000
O11 O 0.10947 0.19667 0.40837 1.00000
O12 O 0.21047 0.55261 0.27332 1.00000
O13 O 0.88656 0.71088 0.13101 1.00000
O14 O 0.26577 0.96966 0.06163 1.00000
O15 O 0.93152 0.26850 0.12611 1.00000
O16 O 0.37216 0.35024 0.03270 1.00000
