Er2SeOF2
Alexandria ALEXAlex-ID: agm075828342 · Space group: P6_3/m (#176)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D2_63_spg176
Er3O2F5 Er2SeO2 Er2Se3
2025-01-10 01:03:46
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm075828342).
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 agm075828342
data_agm075828342
_cell_length_a 13.32272
_cell_length_b 13.32272
_cell_length_c 3.69887
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 568.57217
_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 0.94450 0.71003 0.75000 1.00000
Er2 Er 0.05550 0.28997 0.25000 1.00000
Er3 Er 0.23447 0.94450 0.25000 1.00000
Er4 Er 0.76553 0.05550 0.75000 1.00000
Er5 Er 0.28997 0.23447 0.75000 1.00000
Er6 Er 0.71003 0.76553 0.25000 1.00000
Er7 Er 0.39810 0.51422 0.25000 1.00000
Er8 Er 0.60190 0.48578 0.75000 1.00000
Er9 Er 0.88387 0.39810 0.75000 1.00000
Er10 Er 0.11613 0.60190 0.25000 1.00000
Er11 Er 0.48578 0.88387 0.25000 1.00000
Er12 Er 0.51422 0.11613 0.75000 1.00000
Se1 Se 0.20699 0.48835 0.75000 1.00000
Se2 Se 0.79301 0.51165 0.25000 1.00000
Se3 Se 0.71864 0.20699 0.25000 1.00000
Se4 Se 0.28136 0.79301 0.75000 1.00000
Se5 Se 0.51165 0.71864 0.75000 1.00000
Se6 Se 0.48835 0.28136 0.25000 1.00000
O1 O 0.98598 0.41278 0.25000 1.00000
O2 O 0.01402 0.58722 0.75000 1.00000
O3 O 0.57321 0.98598 0.75000 1.00000
O4 O 0.42679 0.01402 0.25000 1.00000
O5 O 0.58722 0.57321 0.25000 1.00000
O6 O 0.41278 0.42679 0.75000 1.00000
F1 F 0.06636 0.75112 0.25000 1.00000
F2 F 0.93364 0.24888 0.75000 1.00000
F3 F 0.31525 0.06636 0.75000 1.00000
F4 F 0.68475 0.93364 0.25000 1.00000
F5 F 0.24888 0.31525 0.25000 1.00000
F6 F 0.75112 0.68475 0.75000 1.00000
F7 F 0.10654 0.89818 0.75000 1.00000
F8 F 0.89346 0.10182 0.25000 1.00000
F9 F 0.20836 0.10654 0.25000 1.00000
F10 F 0.79164 0.89346 0.75000 1.00000
F11 F 0.10182 0.20836 0.75000 1.00000
F12 F 0.89818 0.79164 0.25000 1.00000
