K2BaAgI5
Alexandria ALEXAlex-ID: agm005160984 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_217_spg36
KI BaI2 AgI
2023-01-07 23:22:29.560553
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005160984).
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 agm005160984
data_agm005160984
_cell_length_a 4.90528
_cell_length_b 11.00163
_cell_length_c 15.24751
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.88143
_cell_volume 802.14009
_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 0.89144 0.78288 0.84608 1.00000
K2 K 0.10762 0.21525 0.68240 1.00000
K3 K 0.10856 0.21712 0.34608 1.00000
K4 K 0.89238 0.78475 0.18240 1.00000
Ba1 Ba 0.80590 0.61179 0.53022 1.00000
Ba2 Ba 0.19410 0.38821 0.03022 1.00000
Ag1 Ag 0.55642 0.11284 0.92151 1.00000
Ag2 Ag 0.44358 0.88716 0.42151 1.00000
I1 I 0.35374 0.70748 0.01446 1.00000
I2 I 0.68868 0.37737 0.86850 1.00000
I3 I 0.49623 0.99245 0.75685 1.00000
I4 I 0.29683 0.59366 0.68844 1.00000
I5 I 0.96759 0.93519 0.51551 1.00000
I6 I 0.64626 0.29252 0.51446 1.00000
I7 I 0.31132 0.62263 0.36850 1.00000
I8 I 0.50377 0.00755 0.25685 1.00000
I9 I 0.70317 0.40634 0.18844 1.00000
I10 I 0.03241 0.06481 0.01551 1.00000
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