YbI2O
Alexandria ALEXAlex-ID: agm005247631 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_7000_spg62
Yb3O4 YbI2 I
2023-05-07 16:02:00.654666
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005247631).
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 agm005247631
data_agm005247631
_cell_length_a 4.53115
_cell_length_b 8.72515
_cell_length_c 15.17227
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 599.83503
_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 0.75000 0.77417 0.98062 1.00000
Yb2 Yb 0.75000 0.27417 0.51938 1.00000
Yb3 Yb 0.25000 0.22583 0.01938 1.00000
Yb4 Yb 0.25000 0.72583 0.48062 1.00000
I1 I 0.75000 0.04835 0.12306 1.00000
I2 I 0.75000 0.54835 0.37694 1.00000
I3 I 0.25000 0.95165 0.87694 1.00000
I4 I 0.25000 0.45165 0.62306 1.00000
I5 I 0.25000 0.65327 0.11406 1.00000
I6 I 0.25000 0.15327 0.38594 1.00000
I7 I 0.75000 0.34673 0.88594 1.00000
I8 I 0.75000 0.84673 0.61406 1.00000
O1 O 0.75000 0.56853 0.91440 1.00000
O2 O 0.75000 0.06853 0.58560 1.00000
O3 O 0.25000 0.43147 0.08560 1.00000
O4 O 0.25000 0.93147 0.41440 1.00000
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