PrH4I5
Alexandria ALEXAlex-ID: agm007332765 · Space group: I4 (#79)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C5_149_spg79
H6I PrI3 I
2024-03-15 18:36:02.427729
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007332765).
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
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# CIF generated by HEAS from Alexandria entry agm007332765
data_agm007332765
_cell_length_a 7.80928
_cell_length_b 7.80928
_cell_length_c 7.80928
_cell_angle_alpha 99.44901
_cell_angle_beta 99.44901
_cell_angle_gamma 132.19533
_cell_volume 322.57221
_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 0.09772 0.09772 0.00000 1.00000
H1 H 0.39156 0.86996 0.54798 1.00000
H2 H 0.84358 0.39156 0.52160 1.00000
H3 H 0.86996 0.32198 0.47840 1.00000
H4 H 0.32198 0.84358 0.45202 1.00000
I1 I 0.87210 0.87211 0.55035 1.00000
I2 I 0.32175 0.87210 0.99999 1.00000
I3 I 0.87211 0.32176 0.00001 1.00000
I4 I 0.32176 0.32175 0.44965 1.00000
I5 I 0.59779 0.59779 0.00000 1.00000
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