CaScO3
Alexandria ALEXAlex-ID: agm002171002 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_20_spg148
CaO8 CaSc2O4 CaO
2018-06-08 01:04:25
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002171002).
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 agm002171002
data_agm002171002
_cell_length_a 5.59980
_cell_length_b 5.59981
_cell_length_c 6.01206
_cell_angle_alpha 62.25472
_cell_angle_beta 62.24636
_cell_angle_gamma 59.99395
_cell_volume 137.65671
_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 0.84767 0.84761 0.45713 1.00000
Sc2 Sc 0.15233 0.15239 0.54287 1.00000
Ca1 Ca 0.63772 0.63770 0.08683 1.00000
Ca2 Ca 0.36228 0.36230 0.91317 1.00000
O1 O 0.55495 0.96763 0.26699 1.00000
O2 O 0.21051 0.55487 0.26704 1.00000
O3 O 0.03234 0.78957 0.73301 1.00000
O4 O 0.96766 0.21043 0.26699 1.00000
O5 O 0.78949 0.44513 0.73296 1.00000
O6 O 0.44505 0.03238 0.73301 1.00000
Get direct link