ScAsO5
Alexandria ALEXAlex-ID: agm005288343 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_243_spg2
ScAsO4 Sc2As4O13 ScO5
2023-05-06 20:36:55.985697
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005288343).
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 agm005288343
data_agm005288343
_cell_length_a 5.37251
_cell_length_b 5.76375
_cell_length_c 6.86032
_cell_angle_alpha 98.32905
_cell_angle_beta 92.69565
_cell_angle_gamma 106.20259
_cell_volume 200.98922
_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 0.62253 0.73141 0.20560 1.00000
Sc2 Sc 0.37747 0.26859 0.79440 1.00000
As1 As 0.78329 0.85551 0.73826 1.00000
As2 As 0.21671 0.14449 0.26174 1.00000
O1 O 0.61720 0.64775 0.88195 1.00000
O2 O 0.38280 0.35225 0.11805 1.00000
O3 O 0.67472 0.11135 0.77482 1.00000
O4 O 0.32528 0.88865 0.22518 1.00000
O5 O 0.70644 0.72165 0.49564 1.00000
O6 O 0.29356 0.27835 0.50436 1.00000
O7 O 0.10895 0.93984 0.80223 1.00000
O8 O 0.89105 0.06016 0.19777 1.00000
O9 O 0.95620 0.58357 0.25823 1.00000
O10 O 0.04380 0.41643 0.74177 1.00000
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