Na8Se6Cl
Alexandria ALEXAlex-ID: agm072397700 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C8_820_spg12
NaSe Na2Se NaCl
2024-10-06 20:06:05.990993
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072397700).
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 agm072397700
data_agm072397700
_cell_length_a 4.34884
_cell_length_b 8.97037
_cell_length_c 11.31436
_cell_angle_alpha 83.41478
_cell_angle_beta 78.95507
_cell_angle_gamma 75.97578
_cell_volume 419.21199
_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 0.36611 0.69463 0.57178 1.00000
Na2 Na 0.63389 0.30537 0.42822 1.00000
Na3 Na 0.91828 0.41695 0.74543 1.00000
Na4 Na 0.32207 0.34526 0.00935 1.00000
Na5 Na 0.13211 0.94130 0.79570 1.00000
Na6 Na 0.08172 0.58305 0.25457 1.00000
Na7 Na 0.67793 0.65474 0.99065 1.00000
Na8 Na 0.86789 0.05870 0.20430 1.00000
Se1 Se 0.31243 0.96941 0.40576 1.00000
Se2 Se 0.27579 0.61677 0.83200 1.00000
Se3 Se 0.47117 0.83879 0.21817 1.00000
Se4 Se 0.68757 0.03059 0.59424 1.00000
Se5 Se 0.72421 0.38323 0.16800 1.00000
Se6 Se 0.52883 0.16121 0.78183 1.00000
Cl1 Cl 0.00000 0.50000 0.50000 1.00000
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