Pa3Se5Cl
Alexandria ALEXAlex-ID: agm003563778 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C5_191_spg12
Pa2Se3 PaSe2 PaCl4
2022-03-24 21:21:53.337141
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003563778).
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 agm003563778
data_agm003563778
_cell_length_a 7.96556
_cell_length_b 7.96556
_cell_length_c 10.47158
_cell_angle_alpha 69.24195
_cell_angle_beta 69.24195
_cell_angle_gamma 74.30820
_cell_volume 572.93415
_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 0.66523 0.66523 0.83289 1.00000
Pa2 Pa 0.66509 0.66509 0.32798 1.00000
Pa3 Pa 0.00000 0.00000 0.00000 1.00000
Pa4 Pa 0.00000 0.00000 0.50000 1.00000
Pa5 Pa 0.33477 0.33477 0.16711 1.00000
Pa6 Pa 0.33491 0.33491 0.67202 1.00000
Se1 Se 0.96506 0.37064 0.33782 1.00000
Se2 Se 0.29484 0.70516 0.00000 1.00000
Se3 Se 0.76849 0.76849 0.02544 1.00000
Se4 Se 0.43002 0.43002 0.36901 1.00000
Se5 Se 0.56998 0.56998 0.63099 1.00000
Se6 Se 0.23151 0.23151 0.97456 1.00000
Se7 Se 0.37064 0.96506 0.33782 1.00000
Se8 Se 0.70516 0.29484 0.00000 1.00000
Se9 Se 0.03494 0.62936 0.66218 1.00000
Se10 Se 0.62936 0.03494 0.66218 1.00000
Cl1 Cl 0.09766 0.09766 0.69827 1.00000
Cl2 Cl 0.90234 0.90234 0.30173 1.00000
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