NaPaSe3
Alexandria ALEXAlex-ID: agm003705604 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_1326_spg12
Na3PaSe4 Pa2Se5
2022-04-16 06:15:22.631253
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003705604).
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 agm003705604
data_agm003705604
_cell_length_a 5.46558
_cell_length_b 7.59206
_cell_length_c 8.63176
_cell_angle_alpha 98.94460
_cell_angle_beta 90.00000
_cell_angle_gamma 111.09736
_cell_volume 329.49340
_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
Na1 Na 0.64364 0.28728 0.41623 1.00000
Na2 Na 0.35636 0.71272 0.58377 1.00000
Pa1 Pa 0.87081 0.74162 0.09231 1.00000
Pa2 Pa 0.12919 0.25838 0.90769 1.00000
Se1 Se 0.84424 0.68849 0.38737 1.00000
Se2 Se 0.33007 0.66013 0.05265 1.00000
Se3 Se 0.93389 0.86779 0.80383 1.00000
Se4 Se 0.15576 0.31151 0.61263 1.00000
Se5 Se 0.06611 0.13221 0.19617 1.00000
Se6 Se 0.66993 0.33987 0.94735 1.00000
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