KCaI2Br
Alexandria ALEXAlex-ID: agm005000981 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_1684_spg11
K6CaI8 CaI2 CaBr2
2022-07-04 09:21:22.291493
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005000981).
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 agm005000981
data_agm005000981
_cell_length_a 4.69287
_cell_length_b 8.94778
_cell_length_c 10.66560
_cell_angle_alpha 102.43834
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 437.34436
_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 0.25000 0.69348 0.41741 1.00000
K2 K 0.75000 0.30652 0.58259 1.00000
Ca1 Ca 0.25000 0.84809 0.83454 1.00000
Ca2 Ca 0.75000 0.15191 0.16546 1.00000
I1 I 0.75000 0.93105 0.65458 1.00000
I2 I 0.75000 0.79870 0.02247 1.00000
I3 I 0.25000 0.06895 0.34542 1.00000
I4 I 0.25000 0.20130 0.97753 1.00000
Br1 Br 0.25000 0.54710 0.68604 1.00000
Br2 Br 0.75000 0.45290 0.31396 1.00000
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