V3NiS6
Alexandria ALEXAlex-ID: agm003575720 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_298_spg36
VNi3S4 V5S8 Ni3S4
2022-04-02 10:24:23.963197
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003575720).
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 agm003575720
data_agm003575720
_cell_length_a 5.74687
_cell_length_b 7.49563
_cell_length_c 7.49563
_cell_angle_alpha 100.71249
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 317.25746
_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
V1 V 0.48041 0.92875 0.72246 1.00000
V2 V 0.98041 0.72246 0.92875 1.00000
V3 V 0.38289 0.39512 0.60488 1.00000
V4 V 0.88289 0.60488 0.39512 1.00000
V5 V 0.98041 0.07125 0.27754 1.00000
V6 V 0.48041 0.27754 0.07125 1.00000
Ni1 Ni 0.03774 0.22059 0.77941 1.00000
Ni2 Ni 0.53774 0.77941 0.22059 1.00000
S1 S 0.18124 0.69081 0.63543 1.00000
S2 S 0.68124 0.63543 0.69081 1.00000
S3 S 0.22917 0.45994 0.90069 1.00000
S4 S 0.72917 0.90069 0.45994 1.00000
S5 S 0.13152 0.03530 0.96470 1.00000
S6 S 0.65159 0.22594 0.77406 1.00000
S7 S 0.15159 0.77406 0.22594 1.00000
S8 S 0.63152 0.96470 0.03530 1.00000
S9 S 0.22917 0.09931 0.54006 1.00000
S10 S 0.72917 0.54006 0.09931 1.00000
S11 S 0.18124 0.36457 0.30919 1.00000
S12 S 0.68124 0.30919 0.36457 1.00000
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