YbPO2
Alexandria ALEXAlex-ID: agm005283479 · Space group: I4_1/amd (#141)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_6870_spg141
YbPO3 P YbO
2023-05-07 09:08:04.785435
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005283479).
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 agm005283479
data_agm005283479
_cell_length_a 7.27719
_cell_length_b 7.27719
_cell_length_c 7.27719
_cell_angle_alpha 129.60932
_cell_angle_beta 129.60932
_cell_angle_gamma 74.03211
_cell_volume 223.06267
_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 0.87500 0.62500 0.25000 1.00000
Yb2 Yb 0.37500 0.62500 0.75000 1.00000
Yb3 Yb 0.37500 0.62500 0.25000 1.00000
Yb4 Yb 0.37500 0.12500 0.75000 1.00000
P1 P 0.37500 0.12500 0.25000 1.00000
P2 P 0.87500 0.12500 0.75000 1.00000
P3 P 0.87500 0.12500 0.25000 1.00000
P4 P 0.87500 0.62500 0.75000 1.00000
O1 O 0.17155 0.39776 0.22620 1.00000
O2 O 0.17155 0.94535 0.77380 1.00000
O3 O 0.14776 0.42155 0.72620 1.00000
O4 O 0.57845 0.85224 0.27380 1.00000
O5 O 0.69535 0.42155 0.27380 1.00000
O6 O 0.57845 0.30465 0.72620 1.00000
O7 O 0.60224 0.82845 0.77380 1.00000
O8 O 0.05465 0.82845 0.22620 1.00000
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