KAsOF4
Alexandria ALEXAlex-ID: agm005284697 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4_435_spg14
KAsOF4
2023-05-12 05:52:59.130982
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005284697).
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 agm005284697
data_agm005284697
_cell_length_a 5.94741
_cell_length_b 5.40263
_cell_length_c 14.45338
_cell_angle_alpha 70.64334
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 438.16005
_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 0.86785 0.64387 0.35237 1.00000
K2 K 0.36785 0.35613 0.14763 1.00000
K3 K 0.13215 0.35613 0.64763 1.00000
K4 K 0.63215 0.64387 0.85237 1.00000
As1 As 0.38037 0.02937 0.41696 1.00000
As2 As 0.88037 0.97063 0.08304 1.00000
As3 As 0.61963 0.97063 0.58304 1.00000
As4 As 0.11963 0.02937 0.91696 1.00000
O1 O 0.88035 0.83575 0.98261 1.00000
O2 O 0.38035 0.16425 0.51739 1.00000
O3 O 0.11965 0.16425 0.01739 1.00000
O4 O 0.61965 0.83575 0.48261 1.00000
F1 F 0.32306 0.77645 0.97409 1.00000
F2 F 0.82306 0.22355 0.52591 1.00000
F3 F 0.67694 0.22355 0.02591 1.00000
F4 F 0.17694 0.77645 0.47409 1.00000
F5 F 0.55909 0.28651 0.33891 1.00000
F6 F 0.05909 0.71349 0.16109 1.00000
F7 F 0.44091 0.71349 0.66109 1.00000
F8 F 0.94091 0.28651 0.83891 1.00000
F9 F 0.39997 0.88510 0.32159 1.00000
F10 F 0.89997 0.11490 0.17841 1.00000
F11 F 0.60003 0.11490 0.67841 1.00000
F12 F 0.10003 0.88510 0.82159 1.00000
F13 F 0.14903 0.22731 0.35526 1.00000
F14 F 0.64903 0.77269 0.14474 1.00000
F15 F 0.85097 0.77269 0.64474 1.00000
F16 F 0.35097 0.22731 0.85526 1.00000
