K(BaP)4
Alexandria ALEXAlex-ID: agm013086499 · Space group: Cmce (#64)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C4_938_spg64
BaP KBaP
2024-06-24 11:28:03.511814
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm013086499).
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 agm013086499
data_agm013086499
_cell_length_a 8.34421
_cell_length_b 8.43117
_cell_length_c 16.59798
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1167.69284
_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 0.25172 0.00034 0.75000 1.00000
K2 K 0.74828 0.99966 0.25000 1.00000
K3 K 0.24828 0.50034 0.25000 1.00000
K4 K 0.75172 0.49966 0.75000 1.00000
Ba1 Ba 0.43324 0.67315 0.60758 1.00000
Ba2 Ba 0.56676 0.32685 0.39242 1.00000
Ba3 Ba 0.06676 0.17315 0.39242 1.00000
Ba4 Ba 0.56676 0.32685 0.10758 1.00000
Ba5 Ba 0.93324 0.82685 0.60758 1.00000
Ba6 Ba 0.43324 0.67315 0.89242 1.00000
Ba7 Ba 0.93324 0.82685 0.89242 1.00000
Ba8 Ba 0.06676 0.17315 0.10758 1.00000
Ba9 Ba 0.92880 0.67199 0.10811 1.00000
Ba10 Ba 0.07120 0.32802 0.89189 1.00000
Ba11 Ba 0.57120 0.17198 0.89189 1.00000
Ba12 Ba 0.07120 0.32802 0.60811 1.00000
Ba13 Ba 0.42880 0.82801 0.10811 1.00000
Ba14 Ba 0.92880 0.67199 0.39189 1.00000
Ba15 Ba 0.42880 0.82801 0.39189 1.00000
Ba16 Ba 0.57120 0.17198 0.60811 1.00000
P1 P 0.15770 0.59478 0.75000 1.00000
P2 P 0.84230 0.40522 0.25000 1.00000
P3 P 0.34230 0.09478 0.25000 1.00000
P4 P 0.65770 0.90522 0.75000 1.00000
P5 P 0.25099 0.00151 0.54142 1.00000
P6 P 0.74901 0.99849 0.45858 1.00000
P7 P 0.24901 0.50151 0.45858 1.00000
P8 P 0.74901 0.99849 0.04142 1.00000
P9 P 0.75099 0.49849 0.54142 1.00000
P10 P 0.25099 0.00151 0.95858 1.00000
P11 P 0.75099 0.49849 0.95858 1.00000
P12 P 0.24901 0.50151 0.04142 1.00000
P13 P 0.34678 0.40730 0.75000 1.00000
P14 P 0.65322 0.59270 0.25000 1.00000
P15 P 0.15322 0.90730 0.25000 1.00000
P16 P 0.84678 0.09270 0.75000 1.00000
