CaLa2ScO6
Alexandria ALEXAlex-ID: agm002174591 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_1_spg225
LaScO3 LaO2 CaO
2018-06-08 21:56:07
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002174591).
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
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# CIF generated by HEAS from Alexandria entry agm002174591
data_agm002174591
_cell_length_a 5.95037
_cell_length_b 5.95030
_cell_length_c 5.95030
_cell_angle_alpha 60.63245
_cell_angle_beta 60.63195
_cell_angle_gamma 60.63224
_cell_volume 151.09948
_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 0.00000 0.00000 0.00000 1.00000
Ca1 Ca 0.50000 0.50000 0.50000 1.00000
O1 O 0.35025 0.79304 0.12333 1.00000
O2 O 0.79306 0.12334 0.35025 1.00000
O3 O 0.12334 0.35025 0.79304 1.00000
O4 O 0.64975 0.20696 0.87667 1.00000
O5 O 0.87666 0.64975 0.20696 1.00000
O6 O 0.20694 0.87666 0.64975 1.00000
La1 La 0.77261 0.77260 0.77260 1.00000
La2 La 0.22739 0.22740 0.22740 1.00000
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