ScPa(CoO3)2
Alexandria ALEXAlex-ID: agm004952001 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_266_spg146
ScPaO4 CoO
2022-07-31 04:55:39.079663
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004952001).
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 agm004952001
data_agm004952001
_cell_length_a 5.39665
_cell_length_b 5.41021
_cell_length_c 5.78849
_cell_angle_alpha 62.49357
_cell_angle_beta 61.92795
_cell_angle_gamma 59.79681
_cell_volume 123.13658
_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 0.31294 0.31281 0.05711 1.00000
Pa1 Pa 0.81409 0.81424 0.55676 1.00000
Co1 Co 0.52204 0.51909 0.43582 1.00000
Co2 Co 0.01648 0.02673 0.93838 1.00000
O1 O 0.61190 0.21972 0.24981 1.00000
O2 O 0.22297 0.91685 0.25542 1.00000
O3 O 0.91380 0.60577 0.25517 1.00000
O4 O 0.40207 0.71948 0.76037 1.00000
O5 O 0.71991 0.12401 0.75347 1.00000
O6 O 0.12540 0.40290 0.75289 1.00000
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