Nd8GaSe4S3
Alexandria ALEXAlex-ID: agm077794944 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_146_spg166
Nd2SeS Nd5SeS4 Nd4GaSe3
2025-01-10 05:38:44
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm077794944).
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 agm077794944
data_agm077794944
_cell_length_a 8.35484
_cell_length_b 8.35484
_cell_length_c 8.35484
_cell_angle_alpha 60.34769
_cell_angle_beta 60.34769
_cell_angle_gamma 60.34769
_cell_volume 415.62470
_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
Nd1 Nd 0.74638 0.26308 0.74638 1.00000
Nd2 Nd 0.25362 0.73692 0.25362 1.00000
Nd3 Nd 0.26308 0.74638 0.74638 1.00000
Nd4 Nd 0.73692 0.25362 0.25362 1.00000
Nd5 Nd 0.74638 0.74638 0.26308 1.00000
Nd6 Nd 0.25362 0.25362 0.73692 1.00000
Nd7 Nd 0.25625 0.25625 0.25625 1.00000
Nd8 Nd 0.74375 0.74375 0.74375 1.00000
Ga1 Ga 0.50000 0.50000 0.50000 1.00000
Se1 Se 0.00000 0.50000 0.00000 1.00000
Se2 Se 0.50000 0.00000 0.00000 1.00000
Se3 Se 0.00000 0.00000 0.50000 1.00000
Se4 Se 0.00000 0.00000 0.00000 1.00000
S1 S 0.50000 0.00000 0.50000 1.00000
S2 S 0.00000 0.50000 0.50000 1.00000
S3 S 0.50000 0.50000 0.00000 1.00000
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