K2CaMgBi2
Alexandria ALEXAlex-ID: agm047711099 · Space group: Ibam (#72)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D2_31_spg72
K2CaMgBi2
2025-01-21 04:11:48
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm047711099).
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 agm047711099
data_agm047711099
_cell_length_a 9.93247
_cell_length_b 9.93247
_cell_length_c 7.33060
_cell_angle_alpha 68.37536
_cell_angle_beta 111.62464
_cell_angle_gamma 136.49291
_cell_volume 457.00850
_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 0.17794 0.82206 0.44401 1.00000
K2 K 0.82206 0.17794 0.55599 1.00000
K3 K 0.32200 0.67800 0.08824 1.00000
K4 K 0.67800 0.32200 0.91176 1.00000
Ca1 Ca 0.74988 0.74988 0.00000 1.00000
Ca2 Ca 0.25012 0.25012 0.00000 1.00000
Mg1 Mg 0.75000 0.75000 0.50000 1.00000
Mg2 Mg 0.25000 0.25000 0.50000 1.00000
Bi1 Bi 0.10361 0.89639 0.83744 1.00000
Bi2 Bi 0.60365 0.39635 0.36964 1.00000
Bi3 Bi 0.39635 0.60365 0.63036 1.00000
Bi4 Bi 0.89639 0.10361 0.16256 1.00000
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