Na3Y3CrS8
Alexandria ALEXAlex-ID: agm004686161 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3D8_3_spg12
NaYS2 CrS2
2023-02-09 01:10:26.814512
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004686161).
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 agm004686161
data_agm004686161
_cell_length_a 7.72579
_cell_length_b 7.72780
_cell_length_c 8.12690
_cell_angle_alpha 118.41591
_cell_angle_beta 90.00000
_cell_angle_gamma 119.99141
_cell_volume 351.12040
_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 0.00000 0.00000 0.00000 1.00000
Na2 Na 0.00000 0.50000 0.00000 1.00000
Na3 Na 0.50000 0.50000 0.00000 1.00000
Y1 Y 0.50000 0.00000 0.50000 1.00000
Y2 Y 0.50000 0.50000 0.50000 1.00000
Y3 Y 0.00000 0.50000 0.50000 1.00000
Cr1 Cr 0.00000 0.00000 0.50000 1.00000
S1 S 0.25671 0.51341 0.27023 1.00000
S2 S 0.74329 0.48659 0.72977 1.00000
S3 S 0.78037 0.56074 0.29146 1.00000
S4 S 0.21963 0.43926 0.70854 1.00000
S5 S 0.78042 0.01096 0.29149 1.00000
S6 S 0.21958 0.98904 0.70851 1.00000
S7 S 0.23054 0.01096 0.29149 1.00000
S8 S 0.76946 0.98904 0.70851 1.00000
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