Pa(SI)2
Alexandria ALEXAlex-ID: agm005876489 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_1511_spg12
PaS2I I
2023-08-04 11:05:40.740416
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005876489).
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 agm005876489
data_agm005876489
_cell_length_a 7.73209
_cell_length_b 8.15182
_cell_length_c 7.52421
_cell_angle_alpha 83.87854
_cell_angle_beta 59.08175
_cell_angle_gamma 78.02181
_cell_volume 398.00584
_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 0.13908 0.50000 0.72183 1.00000
Pa2 Pa 0.86092 0.50000 0.27817 1.00000
S1 S 0.08215 0.23855 1.00000 1.00000
S2 S 0.91785 0.76145 0.00000 1.00000
S3 S 0.73126 0.61162 1.00000 1.00000
S4 S 0.26874 0.38838 0.00000 1.00000
I1 I 0.92264 0.26854 0.61057 1.00000
I2 I 0.46679 0.73146 0.61057 1.00000
I3 I 0.07736 0.73146 0.38943 1.00000
I4 I 0.53321 0.26854 0.38943 1.00000
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