Se2SO6
Alexandria ALEXAlex-ID: agm005758960 · Space group: Pc (#7)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_3102_spg7
SO2 SeO2
2023-07-13 01:51:28.500728
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005758960).
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 agm005758960
data_agm005758960
_cell_length_a 4.57507
_cell_length_b 4.52775
_cell_length_c 19.60470
_cell_angle_alpha 90.00216
_cell_angle_beta 112.60890
_cell_angle_gamma 89.99916
_cell_volume 374.89781
_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
Se1 Se 0.85863 0.83287 0.81124 1.00000
Se2 Se 0.59285 0.33186 0.68242 1.00000
Se3 Se 0.35822 0.66718 0.31125 1.00000
Se4 Se 0.09229 0.16815 0.18244 1.00000
S1 S 0.47203 0.63384 0.00371 1.00000
S2 S 0.97284 0.86617 0.50372 1.00000
O1 O 0.25759 0.05422 0.28202 1.00000
O2 O 0.21126 0.33603 0.65995 1.00000
O3 O 0.33914 0.34874 0.97417 1.00000
O4 O 0.31591 0.84043 0.53561 1.00000
O5 O 0.24343 0.84035 0.83872 1.00000
O6 O 0.20908 0.55407 0.21211 1.00000
O7 O 0.70964 0.94597 0.71210 1.00000
O8 O 0.74301 0.65968 0.33869 1.00000
O9 O 0.81512 0.65931 0.03567 1.00000
O10 O 0.84014 0.15133 0.47419 1.00000
O11 O 0.71075 0.16394 0.15999 1.00000
O12 O 0.75806 0.44583 0.78201 1.00000
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