P4SeO6
Alexandria ALEXAlex-ID: agm003249653 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C6_42_spg14
P PSe P2O5
2021-12-21 04:08:26.113692
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003249653).
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 agm003249653
data_agm003249653
_cell_length_a 6.78039
_cell_length_b 11.18835
_cell_length_c 12.52909
_cell_angle_alpha 70.47286
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 895.80590
_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
P1 P 0.48241 0.66983 0.20777 1.00000
P2 P 0.98241 0.33017 0.29223 1.00000
P3 P 0.51759 0.33017 0.79223 1.00000
P4 P 0.01759 0.66983 0.70777 1.00000
P5 P 0.25025 0.58058 0.04812 1.00000
P6 P 0.75025 0.41942 0.45188 1.00000
P7 P 0.74975 0.41942 0.95188 1.00000
P8 P 0.24975 0.58058 0.54812 1.00000
P9 P 0.15320 0.82743 0.07733 1.00000
P10 P 0.65320 0.17257 0.42267 1.00000
P11 P 0.84680 0.17257 0.92267 1.00000
P12 P 0.34680 0.82743 0.57733 1.00000
P13 P 0.51840 0.79710 0.96321 1.00000
P14 P 0.01840 0.20290 0.53679 1.00000
P15 P 0.48160 0.20290 0.03679 1.00000
P16 P 0.98160 0.79710 0.46321 1.00000
Se1 Se 0.70974 0.88933 0.83482 1.00000
Se2 Se 0.20974 0.11067 0.66518 1.00000
Se3 Se 0.29026 0.11067 0.16518 1.00000
Se4 Se 0.79026 0.88933 0.33482 1.00000
O1 O 0.09678 0.69265 0.05435 1.00000
O2 O 0.59678 0.30735 0.44565 1.00000
O3 O 0.90322 0.30735 0.94565 1.00000
O4 O 0.40322 0.69265 0.55435 1.00000
O5 O 0.29574 0.76926 0.19144 1.00000
O6 O 0.79574 0.23074 0.30856 1.00000
O7 O 0.70426 0.23074 0.80856 1.00000
O8 O 0.20426 0.76926 0.69144 1.00000
O9 O 0.37944 0.55738 0.16625 1.00000
O10 O 0.87944 0.44262 0.33375 1.00000
O11 O 0.62056 0.44262 0.83375 1.00000
O12 O 0.12056 0.55738 0.66625 1.00000
O13 O 0.41582 0.66990 0.95337 1.00000
O14 O 0.91582 0.33010 0.54663 1.00000
O15 O 0.58418 0.33010 0.04663 1.00000
O16 O 0.08418 0.66990 0.45337 1.00000
O17 O 0.61246 0.74672 0.08971 1.00000
O18 O 0.11246 0.25328 0.41029 1.00000
O19 O 0.38754 0.25328 0.91029 1.00000
O20 O 0.88754 0.74672 0.58971 1.00000
O21 O 0.16875 0.88033 0.47764 1.00000
O22 O 0.66875 0.11967 0.02236 1.00000
O23 O 0.83125 0.11967 0.52236 1.00000
O24 O 0.33125 0.88033 0.97764 1.00000
