K5Ba4As4O16F
Alexandria ALEXAlex-ID: agm011026136 · Space group: I-4 (#82)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C4D5E16_0_spg82
K5Ba4As4O16F
2024-08-25 00:00:20.716943
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011026136).
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 agm011026136
data_agm011026136
_cell_length_a 10.01002
_cell_length_b 10.01002
_cell_length_c 10.01002
_cell_angle_alpha 95.23542
_cell_angle_beta 95.23542
_cell_angle_gamma 144.83566
_cell_volume 550.67047
_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 0.36257 0.34984 0.20851 1.00000
K2 K 0.65016 0.85867 0.01273 1.00000
K3 K 0.84594 0.63743 0.98727 1.00000
K4 K 0.25000 0.75000 0.50000 1.00000
K5 K 0.14133 0.15406 0.79149 1.00000
Ba1 Ba 0.94640 0.37789 0.79365 1.00000
Ba2 Ba 0.84725 0.05360 0.43149 1.00000
Ba3 Ba 0.62211 0.41576 0.56851 1.00000
Ba4 Ba 0.58424 0.15275 0.20635 1.00000
As1 As 0.13917 0.49172 0.14612 1.00000
As2 As 0.34560 0.99304 0.85388 1.00000
As3 As 0.50828 0.65440 0.64745 1.00000
As4 As 0.00696 0.86083 0.35255 1.00000
O1 O 0.61424 0.63054 0.77410 1.00000
O2 O 0.27514 0.03019 0.32199 1.00000
O3 O 0.43199 0.91606 0.92938 1.00000
O4 O 0.04685 0.72486 0.75505 1.00000
O5 O 0.08394 0.01333 0.51593 1.00000
O6 O 0.82583 0.57520 0.35070 1.00000
O7 O 0.96981 0.29181 0.24495 1.00000
O8 O 0.49740 0.56801 0.48407 1.00000
O9 O 0.15986 0.38576 0.01630 1.00000
O10 O 0.70819 0.95315 0.67801 1.00000
O11 O 0.36946 0.14356 0.98370 1.00000
O12 O 0.52487 0.17417 0.74937 1.00000
O13 O 0.22450 0.47513 0.64930 1.00000
O14 O 0.98667 0.50260 0.07062 1.00000
O15 O 0.42480 0.77550 0.25063 1.00000
O16 O 0.85644 0.84014 0.22590 1.00000
F1 F 0.75000 0.25000 0.50000 1.00000
