NbHI6
Alexandria ALEXAlex-ID: agm007359005 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_305_spg2
H6I NbI5 I
2024-03-26 15:13:19
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007359005).
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 agm007359005
data_agm007359005
_cell_length_a 7.40755
_cell_length_b 7.51934
_cell_length_c 7.64858
_cell_angle_alpha 87.49353
_cell_angle_beta 91.69642
_cell_angle_gamma 108.96155
_cell_volume 402.46875
_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 0.05686 0.08571 0.10223 1.00000
H1 H 0.64573 0.83865 0.74081 1.00000
I1 I 0.20174 0.01353 0.80127 1.00000
I2 I 0.79112 0.17987 0.89903 1.00000
I3 I 0.53770 0.63606 0.64996 1.00000
I4 I 0.98674 0.73889 0.23133 1.00000
I5 I 0.88651 0.18406 0.37922 1.00000
I6 I 0.39361 0.32323 0.19615 1.00000
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