NbAg3Cl8
Alexandria ALEXAlex-ID: agm005996969 · Space group: C222 (#21)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C8_263_spg21
NbCl5 AgCl
2023-09-07 23:10:59.849516
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005996969).
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 agm005996969
data_agm005996969
_cell_length_a 6.19972
_cell_length_b 6.19972
_cell_length_c 9.01710
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.16731
_cell_volume 346.58419
_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
Nb1 Nb 0.50000 0.50000 0.50000 1.00000
Ag1 Ag 0.00000 0.50000 0.15523 1.00000
Ag2 Ag 0.50000 0.50000 0.00000 1.00000
Ag3 Ag 0.50000 0.00000 0.84477 1.00000
Cl1 Cl 0.76631 0.23369 0.50000 1.00000
Cl2 Cl 0.77495 0.22505 0.00000 1.00000
Cl3 Cl 0.69602 0.69502 0.68962 1.00000
Cl4 Cl 0.69502 0.69602 0.31038 1.00000
Cl5 Cl 0.30498 0.30398 0.31038 1.00000
Cl6 Cl 0.30398 0.30498 0.68962 1.00000
Cl7 Cl 0.22505 0.77495 0.00000 1.00000
Cl8 Cl 0.23369 0.76631 0.50000 1.00000
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