Pr6SiAs2I3
Alexandria ALEXAlex-ID: agm004599097 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_205_spg12
Pr6Si2AsI3 Pr2AsI
2022-06-29 18:01:47.735469
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004599097).
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 agm004599097
data_agm004599097
_cell_length_a 4.34977
_cell_length_b 9.26121
_cell_length_c 10.23005
_cell_angle_alpha 107.57626
_cell_angle_beta 102.27464
_cell_angle_gamma 90.00000
_cell_volume 382.97617
_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 0.34753 0.89131 0.69506 1.00000
Pr2 Pr 0.67840 0.55084 0.35680 1.00000
Pr3 Pr 0.65247 0.10869 0.30494 1.00000
Pr4 Pr 0.01094 0.21730 0.02187 1.00000
Pr5 Pr 0.98906 0.78270 0.97813 1.00000
Pr6 Pr 0.32160 0.44916 0.64320 1.00000
Si1 Si 0.50000 0.00000 0.00000 1.00000
As1 As 0.83312 0.66844 0.66623 1.00000
As2 As 0.16688 0.33156 0.33377 1.00000
I1 I 0.50000 0.50000 0.00000 1.00000
I2 I 0.83340 0.16842 0.66681 1.00000
I3 I 0.16660 0.83158 0.33319 1.00000
Get direct link