Pr2Zn(B2O5)2
Alexandria ALEXAlex-ID: agm019960438 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4D10_25_spg14
Zn4B6O13 Pr(BO2)3 PrBO3
2024-11-01 13:36:36.607834
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm019960438).
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 agm019960438
data_agm019960438
_cell_length_a 7.54828
_cell_length_b 4.69621
_cell_length_c 9.62602
_cell_angle_alpha 88.79477
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 341.15018
_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 0.39679 0.49396 0.16655 1.00000
Pr2 Pr 0.89679 0.50604 0.33345 1.00000
Pr3 Pr 0.10321 0.49396 0.66655 1.00000
Pr4 Pr 0.60321 0.50604 0.83345 1.00000
Zn1 Zn 0.00000 0.50000 0.00000 1.00000
Zn2 Zn 0.50000 0.50000 0.50000 1.00000
B1 B 0.25622 0.96637 0.91071 1.00000
B2 B 0.75622 0.03363 0.58929 1.00000
B3 B 0.74378 0.03363 0.08929 1.00000
B4 B 0.24378 0.96637 0.41071 1.00000
B5 B 0.59899 0.97186 0.34366 1.00000
B6 B 0.09899 0.02814 0.15634 1.00000
B7 B 0.40101 0.02814 0.65634 1.00000
B8 B 0.90101 0.97186 0.84366 1.00000
O1 O 0.40498 0.72388 0.65979 1.00000
O2 O 0.59502 0.27612 0.34021 1.00000
O3 O 0.08296 0.83325 0.85769 1.00000
O4 O 0.58296 0.16675 0.64231 1.00000
O5 O 0.91704 0.16675 0.14231 1.00000
O6 O 0.09502 0.72388 0.15979 1.00000
O7 O 0.79328 0.84682 0.96597 1.00000
O8 O 0.29328 0.15318 0.53403 1.00000
O9 O 0.20672 0.15318 0.03403 1.00000
O10 O 0.70672 0.84682 0.46597 1.00000
O11 O 0.82469 0.84575 0.70998 1.00000
O12 O 0.32469 0.15425 0.79002 1.00000
O13 O 0.17531 0.15425 0.29002 1.00000
O14 O 0.67531 0.84575 0.20998 1.00000
O15 O 0.12362 0.74654 0.45235 1.00000
O16 O 0.62362 0.25346 0.04765 1.00000
O17 O 0.87638 0.25346 0.54765 1.00000
O18 O 0.37638 0.74654 0.95235 1.00000
O19 O 0.41704 0.83325 0.35769 1.00000
O20 O 0.90498 0.27612 0.84021 1.00000
