Er3ZrSe3O4
Alexandria ALEXAlex-ID: agm020575596 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3D4_23_spg62
ZrSe3 Er2SeO2 ZrO2
2024-09-23 04:55:19.762616
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020575596).
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 agm020575596
data_agm020575596
_cell_length_a 7.04819
_cell_length_b 7.52521
_cell_length_c 14.70841
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 780.12162
_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 0.18708 0.49815 0.34631 1.00000
Er2 Er 0.81292 0.99815 0.65369 1.00000
Er3 Er 0.31292 0.99815 0.84631 1.00000
Er4 Er 0.68708 0.49815 0.15369 1.00000
Er5 Er 0.18708 0.00185 0.34631 1.00000
Er6 Er 0.81292 0.50185 0.65369 1.00000
Er7 Er 0.31292 0.50185 0.84631 1.00000
Er8 Er 0.68708 0.00185 0.15369 1.00000
Er9 Er 0.79414 0.75000 0.42495 1.00000
Er10 Er 0.20586 0.25000 0.57505 1.00000
Er11 Er 0.70586 0.25000 0.92495 1.00000
Er12 Er 0.29414 0.75000 0.07505 1.00000
Zr1 Zr 0.81218 0.25000 0.43135 1.00000
Zr2 Zr 0.18782 0.75000 0.56865 1.00000
Zr3 Zr 0.68782 0.75000 0.93135 1.00000
Zr4 Zr 0.31218 0.25000 0.06865 1.00000
Se1 Se 0.99849 0.75000 0.21062 1.00000
Se2 Se 0.00151 0.25000 0.78938 1.00000
Se3 Se 0.50151 0.25000 0.71062 1.00000
Se4 Se 0.49849 0.75000 0.28938 1.00000
Se5 Se 0.01703 0.25000 0.19990 1.00000
Se6 Se 0.98297 0.75000 0.80010 1.00000
Se7 Se 0.48297 0.75000 0.69990 1.00000
Se8 Se 0.51703 0.25000 0.30010 1.00000
Se9 Se 0.00000 0.00000 0.00000 1.00000
Se10 Se 0.00000 0.50000 0.00000 1.00000
Se11 Se 0.50000 0.50000 0.50000 1.00000
Se12 Se 0.50000 0.00000 0.50000 1.00000
O1 O 0.13274 0.25000 0.42804 1.00000
O2 O 0.86726 0.75000 0.57196 1.00000
O3 O 0.36726 0.75000 0.92804 1.00000
O4 O 0.63274 0.25000 0.07196 1.00000
O5 O 0.88333 0.48938 0.38016 1.00000
O6 O 0.11667 0.98938 0.61984 1.00000
O7 O 0.61667 0.98938 0.88016 1.00000
O8 O 0.38333 0.48938 0.11984 1.00000
O9 O 0.88333 0.01062 0.38016 1.00000
O10 O 0.11667 0.51062 0.61984 1.00000
O11 O 0.61667 0.51062 0.88016 1.00000
O12 O 0.38333 0.01062 0.11984 1.00000
O13 O 0.86583 0.25000 0.57007 1.00000
O14 O 0.13417 0.75000 0.42993 1.00000
O15 O 0.63417 0.75000 0.07007 1.00000
O16 O 0.36583 0.25000 0.92993 1.00000
