PtI2
Alexandria ALEXAlex-ID: agm084100743 · Space group: Pn-3m (#224)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2_9145_spg2
PtI2
2025-02-24 15:09:55
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm084100743).
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 agm084100743
data_agm084100743
_cell_length_a 12.57483
_cell_length_b 12.57629
_cell_length_c 12.57594
_cell_angle_alpha 89.81851
_cell_angle_beta 89.93636
_cell_angle_gamma 90.08587
_cell_volume 1988.80521
_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
Pt1 Pt 0.75065 0.99962 0.50019 1.00000
Pt2 Pt 0.25058 0.99990 0.50012 1.00000
Pt3 Pt 0.99855 0.50097 0.74929 1.00000
Pt4 Pt 0.99895 0.49986 0.24923 1.00000
Pt5 Pt 0.50060 0.24985 0.00069 1.00000
Pt6 Pt 0.50008 0.74994 0.00089 1.00000
Pt7 Pt 0.74987 0.50010 0.99999 1.00000
Pt8 Pt 0.24995 0.50066 0.00037 1.00000
Pt9 Pt 0.50073 0.99985 0.75041 1.00000
Pt10 Pt 0.50069 0.99959 0.25044 1.00000
Pt11 Pt 0.99921 0.25001 0.49897 1.00000
Pt12 Pt 0.99901 0.74993 0.50006 1.00000
I1 I 0.10851 0.10867 0.61004 1.00000
I2 I 0.89341 0.10652 0.38823 1.00000
I3 I 0.89343 0.89282 0.61159 1.00000
I4 I 0.10845 0.89202 0.38947 1.00000
I5 I 0.89309 0.38872 0.10605 1.00000
I6 I 0.89202 0.61189 0.89200 1.00000
I7 I 0.10823 0.39073 0.89095 1.00000
I8 I 0.10721 0.61146 0.10704 1.00000
I9 I 0.61150 0.89252 0.89321 1.00000
I10 I 0.38997 0.10774 0.89247 1.00000
I11 I 0.61187 0.10716 0.10758 1.00000
I12 I 0.38937 0.89230 0.10835 1.00000
I13 I 0.39220 0.39218 0.89021 1.00000
I14 I 0.60773 0.39223 0.11174 1.00000
I15 I 0.60691 0.60762 0.88961 1.00000
I16 I 0.39237 0.60711 0.11205 1.00000
I17 I 0.60826 0.11057 0.39256 1.00000
I18 I 0.60814 0.88867 0.60836 1.00000
I19 I 0.39301 0.11065 0.60778 1.00000
I20 I 0.39313 0.88860 0.39344 1.00000
I21 I 0.88675 0.60713 0.60644 1.00000
I22 I 0.10896 0.39284 0.60702 1.00000
I23 I 0.88741 0.39185 0.39145 1.00000
I24 I 0.10919 0.60771 0.39171 1.00000
