Na4Y2Cl9
Alexandria ALEXAlex-ID: agm005641718 · Space group: P-3c1 (#165)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B4C9_141_spg2
Na3YCl6 Y2Cl3
2023-06-15 11:48:31.161776
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005641718).
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 agm005641718
data_agm005641718
_cell_length_a 7.09580
_cell_length_b 7.09462
_cell_length_c 18.57804
_cell_angle_alpha 90.00070
_cell_angle_beta 90.00790
_cell_angle_gamma 59.98109
_cell_volume 809.80069
_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 0.33350 0.33340 0.98134 1.00000
Na2 Na 0.33309 0.33353 0.48141 1.00000
Na3 Na 0.66650 0.66660 0.01866 1.00000
Na4 Na 0.33280 0.33353 0.17741 1.00000
Na5 Na 0.66691 0.66647 0.51859 1.00000
Na6 Na 0.66604 0.66709 0.32261 1.00000
Na7 Na 0.33396 0.33291 0.67739 1.00000
Na8 Na 0.66720 0.66647 0.82259 1.00000
Y1 Y 0.99946 0.00035 0.34179 1.00000
Y2 Y 0.99960 0.00015 0.15814 1.00000
Y3 Y 0.00054 0.99965 0.65821 1.00000
Y4 Y 0.00040 0.99985 0.84186 1.00000
Cl1 Cl 0.00066 0.30674 0.75004 1.00000
Cl2 Cl 0.30746 0.69252 0.75005 1.00000
Cl3 Cl 0.69347 0.99967 0.74999 1.00000
Cl4 Cl 0.99934 0.69326 0.24996 1.00000
Cl5 Cl 0.69254 0.30748 0.24995 1.00000
Cl6 Cl 0.30653 0.00033 0.25001 1.00000
Cl7 Cl 0.68558 0.97383 0.41322 1.00000
Cl8 Cl 0.97313 0.34082 0.41320 1.00000
Cl9 Cl 0.34003 0.68635 0.41321 1.00000
Cl10 Cl 0.65905 0.02670 0.08676 1.00000
Cl11 Cl 0.31371 0.65950 0.08680 1.00000
Cl12 Cl 0.02648 0.31381 0.08667 1.00000
Cl13 Cl 0.31442 0.02617 0.58678 1.00000
Cl14 Cl 0.02687 0.65918 0.58680 1.00000
Cl15 Cl 0.65997 0.31365 0.58679 1.00000
Cl16 Cl 0.34095 0.97330 0.91324 1.00000
Cl17 Cl 0.68629 0.34050 0.91320 1.00000
Cl18 Cl 0.97352 0.68619 0.91333 1.00000
