K2Ba3CaO12
Alexandria ALEXAlex-ID: agm030211448 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D12_556_spg2
BaO4 Ba2CaO6 KBaO4 CaO
2025-03-12 04:53:38
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm030211448).
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 agm030211448
data_agm030211448
_cell_length_a 7.14990
_cell_length_b 7.55417
_cell_length_c 7.64259
_cell_angle_alpha 90.18328
_cell_angle_beta 116.24539
_cell_angle_gamma 112.53568
_cell_volume 334.45080
_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 0.40475 0.56022 0.69661 1.00000
K2 K 0.11344 0.66368 0.03809 1.00000
Ba1 Ba 0.79210 0.63667 0.38319 1.00000
Ba2 Ba 0.40760 0.11504 0.46553 1.00000
Ba3 Ba 0.00223 0.10182 0.88015 1.00000
Ca1 Ca 0.82049 0.11197 0.26892 1.00000
O1 O 0.56662 0.86378 0.35637 1.00000
O2 O 0.09963 0.36134 0.21433 1.00000
O3 O 0.14397 0.97528 0.64829 1.00000
O4 O 0.43798 0.10344 0.10181 1.00000
O5 O 0.72809 0.47409 0.68264 1.00000
O6 O 0.72581 0.85845 0.02766 1.00000
O7 O 0.01097 0.45255 0.30364 1.00000
O8 O 0.59925 0.85572 0.55544 1.00000
O9 O 0.45395 0.29115 0.15025 1.00000
O10 O 0.13006 0.15726 0.59570 1.00000
O11 O 0.96936 0.90454 0.18320 1.00000
O12 O 0.87169 0.38691 0.66317 1.00000
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