K2NbFeSe4
Alexandria ALEXAlex-ID: agm017760591 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_959_spg15
KNbFeSe3 K3NbSe4 FeSe
2025-01-18 09:55:23
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017760591).
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 agm017760591
data_agm017760591
_cell_length_a 7.44344
_cell_length_b 7.44344
_cell_length_c 12.64568
_cell_angle_alpha 84.94650
_cell_angle_beta 95.05350
_cell_angle_gamma 45.68858
_cell_volume 488.26405
_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
K1 K 0.69540 0.05523 0.89245 1.00000
K2 K 0.05523 0.69540 0.60755 1.00000
K3 K 0.30460 0.94477 0.10755 1.00000
K4 K 0.94477 0.30460 0.39245 1.00000
Nb1 Nb 0.12519 0.12519 0.75000 1.00000
Nb2 Nb 0.87481 0.87481 0.25000 1.00000
Fe1 Fe 0.62525 0.62525 0.75000 1.00000
Fe2 Fe 0.37475 0.37475 0.25000 1.00000
Se1 Se 0.57433 0.97042 0.36188 1.00000
Se2 Se 0.66807 0.28649 0.13819 1.00000
Se3 Se 0.97042 0.57433 0.13812 1.00000
Se4 Se 0.28649 0.66807 0.36181 1.00000
Se5 Se 0.42567 0.02958 0.63812 1.00000
Se6 Se 0.33193 0.71351 0.86181 1.00000
Se7 Se 0.02958 0.42567 0.86188 1.00000
Se8 Se 0.71351 0.33193 0.63819 1.00000
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