AcScO3
Alexandria ALEXAlex-ID: agm058587797 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_7_spg63
AcScO3
2024-10-01 11:16:48.736115
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm058587797).
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 agm058587797
data_agm058587797
_cell_length_a 5.83420
_cell_length_b 5.88528
_cell_length_c 8.26502
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 283.78697
_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
Ac1 Ac 0.50784 0.46482 0.75000 1.00000
Ac2 Ac 0.00784 0.03518 0.25000 1.00000
Ac3 Ac 0.49216 0.53518 0.25000 1.00000
Ac4 Ac 0.99216 0.96482 0.75000 1.00000
Sc1 Sc 0.00000 0.50000 0.00000 1.00000
Sc2 Sc 0.50000 0.00000 0.50000 1.00000
Sc3 Sc 0.00000 0.50000 0.50000 1.00000
Sc4 Sc 0.50000 0.00000 0.00000 1.00000
O1 O 0.78721 0.21199 0.54435 1.00000
O2 O 0.28721 0.28801 0.04435 1.00000
O3 O 0.21279 0.78801 0.45565 1.00000
O4 O 0.71279 0.71199 0.95565 1.00000
O5 O 0.78721 0.21199 0.95565 1.00000
O6 O 0.28721 0.28801 0.45565 1.00000
O7 O 0.21279 0.78801 0.04435 1.00000
O8 O 0.71279 0.71199 0.54435 1.00000
O9 O 0.41726 0.02339 0.75000 1.00000
O10 O 0.91726 0.47661 0.25000 1.00000
O11 O 0.58274 0.97661 0.25000 1.00000
O12 O 0.08274 0.52339 0.75000 1.00000
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