ErHO3
Alexandria ALEXAlex-ID: agm007484223 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_29_spg167
ErO5 H2O ErO2
2024-05-29 10:26:04.584687
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007484223).
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 agm007484223
data_agm007484223
_cell_length_a 3.92904
_cell_length_b 4.72545
_cell_length_c 6.35542
_cell_angle_alpha 70.70970
_cell_angle_beta 79.78081
_cell_angle_gamma 79.16201
_cell_volume 108.53715
_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
Er1 Er 0.50000 0.50000 0.50000 1.00000
Er2 Er 0.00000 0.00000 0.00000 1.00000
H1 H 0.35265 0.13525 0.26237 1.00000
H2 H 0.64735 0.86475 0.73763 1.00000
O1 O 0.05952 0.51713 0.27086 1.00000
O2 O 0.83243 0.31568 0.23727 1.00000
O3 O 0.44776 0.94844 0.22385 1.00000
O4 O 0.16757 0.68432 0.76273 1.00000
O5 O 0.55224 0.05156 0.77615 1.00000
O6 O 0.94048 0.48287 0.72914 1.00000
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