KAs2F7
Alexandria ALEXAlex-ID: agm045754618 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_239_spg65
KAs2F7
2025-02-24 00:13:28
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm045754618).
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 agm045754618
data_agm045754618
_cell_length_a 4.56575
_cell_length_b 6.38919
_cell_length_c 7.55892
_cell_angle_alpha 85.66721
_cell_angle_beta 94.68148
_cell_angle_gamma 86.77257
_cell_volume 218.70750
_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 0.00000 0.00000 0.00000 1.00000
As1 As 0.56219 0.59518 0.23620 1.00000
As2 As 0.43781 0.40482 0.76380 1.00000
F1 F 0.16488 0.63240 0.20872 1.00000
F2 F 0.83512 0.36760 0.79128 1.00000
F3 F 0.55542 0.72735 0.99890 1.00000
F4 F 0.44458 0.27265 0.00110 1.00000
F5 F 0.38790 0.14930 0.69046 1.00000
F6 F 0.61210 0.85070 0.30954 1.00000
F7 F 0.50000 0.50000 0.50000 1.00000
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