PrHO2
Alexandria ALEXAlex-ID: agm079106877 · Space group: P2_12_12_1 (#19)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_8687_spg62
PrHO2
2025-01-09 15:27:30
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079106877).
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 agm079106877
data_agm079106877
_cell_length_a 3.88908
_cell_length_b 4.43129
_cell_length_c 12.14842
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 209.36151
_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
Pr1 Pr 0.75194 0.78708 0.65415 1.00000
Pr2 Pr 0.74806 0.21292 0.15415 1.00000
Pr3 Pr 0.25194 0.71292 0.34585 1.00000
Pr4 Pr 0.24806 0.28708 0.84585 1.00000
H1 H 0.33420 0.19221 0.52385 1.00000
H2 H 0.16580 0.80779 0.02385 1.00000
H3 H 0.83420 0.30779 0.47615 1.00000
H4 H 0.66580 0.69221 0.97615 1.00000
O1 O 0.74899 0.28802 0.73155 1.00000
O2 O 0.75101 0.71198 0.23155 1.00000
O3 O 0.24899 0.21198 0.26845 1.00000
O4 O 0.25101 0.78802 0.76845 1.00000
O5 O 0.76417 0.48896 0.97324 1.00000
O6 O 0.73583 0.51104 0.47324 1.00000
O7 O 0.26417 0.01104 0.02676 1.00000
O8 O 0.23583 0.98896 0.52676 1.00000
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