Pr4Hg2I3
Alexandria ALEXAlex-ID: agm005694528 · Space group: P-3m1 (#164)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_352_spg164
Pr2Hg PrHg PrI2
2023-06-27 04:35:55.899187
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005694528).
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 agm005694528
data_agm005694528
_cell_length_a 4.34669
_cell_length_b 4.34669
_cell_length_c 20.35587
_cell_angle_alpha 90.05172
_cell_angle_beta 89.94826
_cell_angle_gamma 120.00011
_cell_volume 333.07123
_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 0.33365 0.66635 0.89117 1.00000
Pr2 Pr 0.99916 0.00084 0.29685 1.00000
Pr3 Pr 0.00084 0.99916 0.70315 1.00000
Pr4 Pr 0.66635 0.33365 0.10883 1.00000
Hg1 Hg 0.66725 0.33275 0.79897 1.00000
Hg2 Hg 0.33275 0.66725 0.20103 1.00000
I1 I 0.66554 0.33446 0.39790 1.00000
I2 I 0.00000 0.00000 0.00000 1.00000
I3 I 0.33446 0.66554 0.60210 1.00000
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