NbFeI6
Alexandria ALEXAlex-ID: agm005803743 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_89_spg12
FeI2 NbI4
2023-07-24 20:30:15.829030
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005803743).
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 agm005803743
data_agm005803743
_cell_length_a 9.14115
_cell_length_b 9.14115
_cell_length_c 9.21353
_cell_angle_alpha 109.31791
_cell_angle_beta 109.22953
_cell_angle_gamma 109.54886
_cell_volume 594.96659
_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 0.00000 0.00000 0.50000 1.00000
Nb2 Nb 0.50000 0.50000 0.50000 1.00000
Fe1 Fe 0.00000 0.50000 0.00000 1.00000
Fe2 Fe 0.50000 0.00000 0.00000 1.00000
I1 I 0.18829 0.69501 0.88331 1.00000
I2 I 0.81171 0.30499 0.11669 1.00000
I3 I 0.82577 0.68550 0.51127 1.00000
I4 I 0.17423 0.31450 0.48873 1.00000
I5 I 0.87313 0.17854 0.69124 1.00000
I6 I 0.12687 0.82146 0.30876 1.00000
I7 I 0.51271 0.81812 0.69124 1.00000
I8 I 0.48729 0.18188 0.30876 1.00000
I9 I 0.69359 0.87309 0.18555 1.00000
I10 I 0.30641 0.12691 0.81445 1.00000
I11 I 0.68754 0.50804 0.81445 1.00000
I12 I 0.31246 0.49196 0.18555 1.00000
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