YbErO3
Alexandria ALEXAlex-ID: agm002302780 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_6_spg140
Yb2O3 Er2O3
2019-01-09 05:54:47
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002302780).
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 agm002302780
data_agm002302780
_cell_length_a 5.81309
_cell_length_b 5.93220
_cell_length_c 5.93283
_cell_angle_alpha 92.04465
_cell_angle_beta 120.01596
_cell_angle_gamma 118.83818
_cell_volume 144.46716
_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
Yb1 Yb 0.41617 0.21203 0.70375 1.00000
Yb2 Yb 0.58369 0.78780 0.29623 1.00000
O1 O 0.99944 0.18460 0.68464 1.00000
O2 O 0.49963 0.36420 0.36375 1.00000
O3 O 0.00037 0.81525 0.31528 1.00000
O4 O 0.50034 0.63569 0.63629 1.00000
O5 O 0.76824 0.17426 0.09431 1.00000
O6 O 0.23215 0.82604 0.90574 1.00000
Er1 Er 0.99999 0.99995 0.00000 1.00000
Er2 Er 0.99998 0.49996 0.50001 1.00000
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