Ba2SnP4HO14
Alexandria ALEXAlex-ID: agm006316611 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4E14_8_spg2
BaP2(HO2)4 BaSn(PO4)2 Sn2P2O7 Ba(PO3)2 Ba2P2O7
2024-04-07 09:57:58
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006316611).
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 agm006316611
data_agm006316611
_cell_length_a 4.97781
_cell_length_b 7.68826
_cell_length_c 9.12869
_cell_angle_alpha 108.41232
_cell_angle_beta 95.99303
_cell_angle_gamma 106.81925
_cell_volume 309.83550
_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 0.15535 0.46924 0.72511 1.00000
Ba2 Ba 0.84465 0.53076 0.27489 1.00000
Sn1 Sn 0.00000 0.00000 0.00000 1.00000
P1 P 0.44095 0.79526 0.14529 1.00000
P2 P 0.61975 0.83622 0.62271 1.00000
P3 P 0.38025 0.16378 0.37729 1.00000
P4 P 0.55905 0.20474 0.85471 1.00000
H1 H 0.00000 0.00000 0.50000 1.00000
O1 O 0.27558 0.80994 0.99873 1.00000
O2 O 0.32221 0.68975 0.53831 1.00000
O3 O 0.38756 0.94407 0.30210 1.00000
O4 O 0.23437 0.14671 0.84938 1.00000
O5 O 0.17426 0.14349 0.49159 1.00000
O6 O 0.32699 0.59623 0.15799 1.00000
O7 O 0.26492 0.21887 0.23970 1.00000
O8 O 0.73508 0.78113 0.76030 1.00000
O9 O 0.67301 0.40377 0.84201 1.00000
O10 O 0.82574 0.85651 0.50841 1.00000
O11 O 0.76563 0.85329 0.15062 1.00000
O12 O 0.61244 0.05593 0.69790 1.00000
O13 O 0.67779 0.31025 0.46169 1.00000
O14 O 0.72442 0.19006 0.00127 1.00000
