PrH11(BrO3)2
Alexandria ALEXAlex-ID: agm006700628 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6D11_8_spg2
PrH2BrO2 PrH12(BrO2)3 H2O
2025-01-02 12:36:43
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006700628).
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 agm006700628
data_agm006700628
_cell_length_a 7.95552
_cell_length_b 8.72682
_cell_length_c 9.07126
_cell_angle_alpha 95.00902
_cell_angle_beta 115.14036
_cell_angle_gamma 101.61311
_cell_volume 547.74417
_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
Pr1 Pr 0.13176 0.17231 0.68877 1.00000
Pr2 Pr 0.86824 0.82769 0.31123 1.00000
H1 H 0.93842 0.17644 0.32007 1.00000
H2 H 0.06158 0.82356 0.67993 1.00000
H3 H 0.90751 0.14841 0.90346 1.00000
H4 H 0.09249 0.85159 0.09654 1.00000
H5 H 0.82626 0.97646 0.78695 1.00000
H6 H 0.17374 0.02354 0.21305 1.00000
H7 H 0.56250 0.15692 0.91214 1.00000
H8 H 0.43750 0.84308 0.08786 1.00000
H9 H 0.44828 0.98532 0.79679 1.00000
H10 H 0.55172 0.01468 0.20321 1.00000
H11 H 0.40888 0.47825 0.64677 1.00000
H12 H 0.59112 0.52175 0.35323 1.00000
H13 H 0.38846 0.32577 0.52633 1.00000
H14 H 0.61154 0.67423 0.47367 1.00000
H15 H 0.79627 0.34107 0.53812 1.00000
H16 H 0.20373 0.65893 0.46188 1.00000
H17 H 0.95758 0.46843 0.70005 1.00000
H18 H 0.04242 0.53157 0.29995 1.00000
H19 H 0.33901 0.33836 0.06961 1.00000
H20 H 0.66099 0.66164 0.93039 1.00000
H21 H 0.25676 0.47086 0.97089 1.00000
H22 H 0.74324 0.52914 0.02911 1.00000
Br1 Br 0.13820 0.69074 0.91529 1.00000
Br2 Br 0.86180 0.30926 0.08471 1.00000
Br3 Br 0.52915 0.75419 0.68084 1.00000
Br4 Br 0.47085 0.24581 0.31916 1.00000
O1 O 0.96332 0.10453 0.39993 1.00000
O2 O 0.03668 0.89547 0.60007 1.00000
O3 O 0.92641 0.07770 0.82305 1.00000
O4 O 0.07359 0.92230 0.17695 1.00000
O5 O 0.43215 0.08847 0.83342 1.00000
O6 O 0.56785 0.91153 0.16658 1.00000
O7 O 0.35740 0.36107 0.61634 1.00000
O8 O 0.64260 0.63893 0.38366 1.00000
O9 O 0.92947 0.36615 0.62708 1.00000
O10 O 0.07053 0.63385 0.37292 1.00000
O11 O 0.28729 0.36717 0.95880 1.00000
O12 O 0.71271 0.63283 0.04120 1.00000
