Pa2AgI8
Alexandria ALEXAlex-ID: agm005999300 · Space group: P-3m1 (#164)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C8_139_spg164
PaI4 Ag
2023-09-24 12:00:42
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005999300).
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 agm005999300
data_agm005999300
_cell_length_a 6.30433
_cell_length_b 9.73443
_cell_length_c 9.74682
_cell_angle_alpha 119.99784
_cell_angle_beta 89.99491
_cell_angle_gamma 89.99577
_cell_volume 518.02737
_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
Pa1 Pa 0.22785 0.33354 0.66688 1.00000
Pa2 Pa 0.77217 0.66646 0.33310 1.00000
Ag1 Ag 1.00000 0.00000 0.99999 1.00000
I1 I 0.26506 0.66649 0.33313 1.00000
I2 I 0.73493 0.33351 0.66686 1.00000
I3 I 0.74895 0.84108 0.15720 1.00000
I4 I 0.25093 0.15746 0.31659 1.00000
I5 I 0.25114 0.68435 0.84132 1.00000
I6 I 0.25104 0.15889 0.84281 1.00000
I7 I 0.74907 0.84251 0.68334 1.00000
I8 I 0.74885 0.31571 0.15869 1.00000
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