NbHgS2
Alexandria ALEXAlex-ID: agm003138317 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_2556_spg15
Nb27S50 HgS Hg
2015-10-28 21:46:12
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003138317).
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 agm003138317
data_agm003138317
_cell_length_a 9.63028
_cell_length_b 6.38386
_cell_length_c 6.38386
_cell_angle_alpha 112.13616
_cell_angle_beta 132.70086
_cell_angle_gamma 47.29914
_cell_volume 209.44215
_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
S1 S 0.32856 0.16360 0.11883 1.00000
S2 S 0.17144 0.61883 0.66360 1.00000
S3 S 0.67144 0.83640 0.88117 1.00000
S4 S 0.82856 0.38117 0.33640 1.00000
Nb1 Nb 0.75000 0.80719 0.30719 1.00000
Nb2 Nb 0.25000 0.19281 0.69281 1.00000
Hg1 Hg 0.75000 0.22941 0.72941 1.00000
Hg2 Hg 0.25000 0.77059 0.27059 1.00000
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