Pa6As5Se
Alexandria ALEXAlex-ID: agm033162301 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_126_spg12
Pa6As5Se
2025-02-22 05:38:07
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033162301).
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
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# CIF generated by HEAS from Alexandria entry agm033162301
data_agm033162301
_cell_length_a 9.14913
_cell_length_b 9.14913
_cell_length_c 8.15658
_cell_angle_alpha 77.11375
_cell_angle_beta 102.88625
_cell_angle_gamma 154.06615
_cell_volume 290.66926
_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 0.33292 0.66708 0.91638 1.00000
Pa2 Pa 0.66688 0.33312 0.58353 1.00000
Pa3 Pa 0.66708 0.33292 0.08362 1.00000
Pa4 Pa 0.99985 0.00015 0.25088 1.00000
Pa5 Pa 0.00015 0.99985 0.74912 1.00000
Pa6 Pa 0.33312 0.66688 0.41647 1.00000
As1 As 0.50000 0.50000 0.50000 1.00000
As2 As 0.83323 0.16677 0.16652 1.00000
As3 As 0.16677 0.83323 0.83348 1.00000
As4 As 0.83349 0.16651 0.66665 1.00000
As5 As 0.16651 0.83349 0.33335 1.00000
Se1 Se 0.50000 0.50000 0.00000 1.00000
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