PaCrO4
Alexandria ALEXAlex-ID: agm079126804 · Space group: P2/c (#13)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_24_spg30
PaCrO4
2025-01-09 20:51:30
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079126804).
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 agm079126804
data_agm079126804
_cell_length_a 5.05775
_cell_length_b 5.51681
_cell_length_c 5.32637
_cell_angle_alpha 90.00000
_cell_angle_beta 97.84518
_cell_angle_gamma 90.00000
_cell_volume 147.22894
_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
Pa1 Pa 0.50000 0.21930 0.25000 1.00000
Pa2 Pa 0.50000 0.78070 0.75000 1.00000
Cr1 Cr 0.00000 0.34290 0.75000 1.00000
Cr2 Cr 0.00000 0.65710 0.25000 1.00000
O1 O 0.26729 0.09234 0.90627 1.00000
O2 O 0.73271 0.90766 0.09373 1.00000
O3 O 0.73271 0.09234 0.59373 1.00000
O4 O 0.26729 0.90766 0.40627 1.00000
O5 O 0.23288 0.57635 0.97574 1.00000
O6 O 0.76712 0.42365 0.02426 1.00000
O7 O 0.76712 0.57635 0.52426 1.00000
O8 O 0.23288 0.42365 0.47574 1.00000
Get direct link