Li2ErZr2O7
Alexandria ALEXAlex-ID: agm002284561 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D7_10_spg44
Er4Zr3O12 Li2ZrO3 LiO8 ZrO2
2019-01-04 17:53:58
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002284561).
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 agm002284561
data_agm002284561
_cell_length_a 3.95500
_cell_length_b 3.95500
_cell_length_c 10.38674
_cell_angle_alpha 100.94860
_cell_angle_beta 100.94770
_cell_angle_gamma 89.98859
_cell_volume 156.50084
_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
Li1 Li 0.25063 0.74937 0.50000 1.00000
Li2 Li 0.74937 0.25063 0.50000 1.00000
O1 O 0.50000 0.50000 0.00000 1.00000
O2 O 0.58077 0.08063 0.15942 1.00000
O3 O 0.08064 0.58076 0.15941 1.00000
O4 O 0.41923 0.91937 0.84058 1.00000
O5 O 0.91936 0.41924 0.84059 1.00000
O6 O 0.28787 0.28788 0.57578 1.00000
O7 O 0.71213 0.71212 0.42422 1.00000
Zr1 Zr 0.61275 0.61274 0.22390 1.00000
Zr2 Zr 0.38725 0.38726 0.77610 1.00000
Er1 Er 0.00000 0.00000 0.00000 1.00000
Get direct link