ScPO6
Alexandria ALEXAlex-ID: agm005251682 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_125_spg14
ScPO6
2023-04-17 08:16:46.774531
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005251682).
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 agm005251682
data_agm005251682
_cell_length_a 9.68849
_cell_length_b 5.73798
_cell_length_c 11.35072
_cell_angle_alpha 61.58396
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 554.98604
_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
Sc1 Sc 0.68675 0.80141 0.17110 1.00000
Sc2 Sc 0.31325 0.19859 0.82890 1.00000
Sc3 Sc 0.18675 0.19859 0.32890 1.00000
Sc4 Sc 0.81325 0.80141 0.67110 1.00000
P1 P 0.32656 0.84537 0.17659 1.00000
P2 P 0.67344 0.15463 0.82341 1.00000
P3 P 0.82656 0.15463 0.32341 1.00000
P4 P 0.17344 0.84537 0.67659 1.00000
O1 O 0.01440 0.67515 0.04728 1.00000
O2 O 0.98560 0.32485 0.95272 1.00000
O3 O 0.51440 0.32485 0.45272 1.00000
O4 O 0.48560 0.67515 0.54728 1.00000
O5 O 0.97923 0.77138 0.11902 1.00000
O6 O 0.02077 0.22862 0.88098 1.00000
O7 O 0.47923 0.22862 0.38098 1.00000
O8 O 0.52077 0.77138 0.61902 1.00000
O9 O 0.29048 0.99921 0.02584 1.00000
O10 O 0.70952 0.00079 0.97416 1.00000
O11 O 0.79048 0.00079 0.47416 1.00000
O12 O 0.20952 0.99921 0.52584 1.00000
O13 O 0.48487 0.80999 0.19321 1.00000
O14 O 0.51513 0.19001 0.80679 1.00000
O15 O 0.98487 0.19001 0.30679 1.00000
O16 O 0.01513 0.80999 0.69321 1.00000
O17 O 0.27510 0.00460 0.24582 1.00000
O18 O 0.72490 0.99540 0.75418 1.00000
O19 O 0.77510 0.99540 0.25418 1.00000
O20 O 0.22490 0.00460 0.74582 1.00000
O21 O 0.25525 0.57128 0.24167 1.00000
O22 O 0.74475 0.42872 0.75833 1.00000
O23 O 0.75525 0.42872 0.25833 1.00000
O24 O 0.24475 0.57128 0.74167 1.00000
