BaFeP3H2O11
Alexandria ALEXAlex-ID: agm005246989 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D3E11_6_spg2
BaFe2(P2O7)2 BaP2(HO2)4
2024-10-19 08:13:02
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005246989).
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 agm005246989
data_agm005246989
_cell_length_a 6.94571
_cell_length_b 7.71172
_cell_length_c 8.67589
_cell_angle_alpha 107.24531
_cell_angle_beta 101.34277
_cell_angle_gamma 95.71444
_cell_volume 428.92067
_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
Ba1 Ba 0.32935 0.17171 0.83648 1.00000
Ba2 Ba 0.66544 0.82574 0.15845 1.00000
Fe1 Fe 0.49778 0.49957 0.49797 1.00000
Fe2 Fe 0.99805 0.49977 0.99814 1.00000
P1 P 0.77913 0.20196 0.62452 1.00000
P2 P 0.21628 0.79737 0.37195 1.00000
P3 P 0.89550 0.73748 0.76770 1.00000
P4 P 0.10039 0.26186 0.22823 1.00000
P5 P 0.28346 0.64012 0.79594 1.00000
P6 P 0.71198 0.35848 0.19965 1.00000
H1 H 0.65214 0.94466 0.65924 1.00000
H2 H 0.34422 0.05376 0.33669 1.00000
H3 H 0.99536 0.00127 0.49814 1.00000
H4 H 0.99809 0.00007 0.99928 1.00000
O1 O 0.37156 0.49049 0.68397 1.00000
O2 O 0.62396 0.50807 0.31171 1.00000
O3 O 0.84717 0.65308 0.89886 1.00000
O4 O 0.14853 0.34587 0.09692 1.00000
O5 O 0.66481 0.33298 0.56145 1.00000
O6 O 0.33030 0.66537 0.43414 1.00000
O7 O 0.06025 0.63616 0.68750 1.00000
O8 O 0.93523 0.36229 0.30823 1.00000
O9 O 0.85160 0.06939 0.48273 1.00000
O10 O 0.14381 0.93006 0.51276 1.00000
O11 O 0.71149 0.71953 0.63076 1.00000
O12 O 0.28409 0.27931 0.36506 1.00000
O13 O 0.62361 0.07284 0.67610 1.00000
O14 O 0.37236 0.92553 0.31958 1.00000
O15 O 0.25298 0.57888 0.94724 1.00000
O16 O 0.74286 0.41997 0.04859 1.00000
O17 O 0.40385 0.83168 0.85654 1.00000
O18 O 0.59183 0.16684 0.13898 1.00000
O19 O 0.95416 0.29697 0.77654 1.00000
O20 O 0.04155 0.70196 0.21931 1.00000
O21 O 0.98898 0.94267 0.85140 1.00000
O22 O 0.00683 0.05627 0.14423 1.00000
