CrPO5
Alexandria ALEXAlex-ID: agm005237164 · Space group: Fdd2 (#43)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_1_spg70
CrPO4 Cr(PO3)3 Cr2O7
2023-05-12 02:08:37.119313
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005237164).
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 agm005237164
data_agm005237164
_cell_length_a 9.96792
_cell_length_b 8.68396
_cell_length_c 6.91692
_cell_angle_alpha 78.52678
_cell_angle_beta 58.62550
_cell_angle_gamma 42.84771
_cell_volume 329.95731
_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 0.38661 0.87829 0.33128 1.00000
Cr2 Cr 0.40382 0.33128 0.87829 1.00000
Cr3 Cr 0.37171 0.86339 0.84618 1.00000
Cr4 Cr 0.91872 0.84618 0.86339 1.00000
P1 P 0.53704 0.03084 0.46292 1.00000
P2 P 0.21916 0.71296 0.28079 1.00000
P3 P 0.96921 0.46292 0.03084 1.00000
P4 P 0.78708 0.28079 0.71296 1.00000
O1 O 0.71227 0.60939 0.24478 1.00000
O2 O 0.17771 0.66644 0.81771 1.00000
O3 O 0.64301 0.30632 0.64891 1.00000
O4 O 0.00522 0.81645 0.53773 1.00000
O5 O 0.10639 0.21083 0.93209 1.00000
O6 O 0.11132 0.43581 0.09944 1.00000
O7 O 0.58356 0.07229 0.91186 1.00000
O8 O 0.33814 0.81771 0.66644 1.00000
O9 O 0.43229 0.91186 0.07229 1.00000
O10 O 0.03917 0.14361 0.49931 1.00000
O11 O 0.43355 0.24478 0.60939 1.00000
O12 O 0.31791 0.49931 0.14361 1.00000
O13 O 0.75069 0.93209 0.21083 1.00000
O14 O 0.81419 0.13868 0.89657 1.00000
O15 O 0.35343 0.09944 0.43581 1.00000
O16 O 0.15056 0.89657 0.13868 1.00000
O17 O 0.60109 0.84824 0.60699 1.00000
O18 O 0.40176 0.64891 0.30632 1.00000
O19 O 0.64061 0.53773 0.81645 1.00000
O20 O 0.94368 0.60699 0.84824 1.00000
