CaB14W
Alexandria ALEXAlex-ID: agm005754202 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC14_1_spg74
B2W CaB6 B
2023-07-18 13:47:41.963637
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754202).
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 agm005754202
data_agm005754202
_cell_length_a 5.87360
_cell_length_b 7.41906
_cell_length_c 7.41906
_cell_angle_alpha 67.42912
_cell_angle_beta 66.68127
_cell_angle_gamma 66.68128
_cell_volume 262.56394
_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
Ca1 Ca 0.25000 0.38344 0.11656 1.00000
Ca2 Ca 0.75000 0.61656 0.88344 1.00000
B1 B 0.66771 0.36432 0.30027 1.00000
B2 B 0.33229 0.63568 0.69973 1.00000
B3 B 0.16771 0.80027 0.86432 1.00000
B4 B 0.83229 0.19973 0.13568 1.00000
B5 B 0.12172 0.25212 0.50445 1.00000
B6 B 0.87828 0.74788 0.49555 1.00000
B7 B 0.62172 0.00445 0.75212 1.00000
B8 B 0.37828 0.99555 0.24788 1.00000
B9 B 0.08103 0.08882 0.74912 1.00000
B10 B 0.91897 0.91118 0.25088 1.00000
B11 B 0.58103 0.24912 0.58882 1.00000
B12 B 0.41897 0.75088 0.41118 1.00000
B13 B 0.72334 0.59901 0.27391 1.00000
B14 B 0.59625 0.40099 0.72609 1.00000
B15 B 0.22334 0.77391 0.09901 1.00000
B16 B 0.09625 0.22609 0.90099 1.00000
B17 B 0.27666 0.40099 0.72609 1.00000
B18 B 0.40375 0.59901 0.27391 1.00000
B19 B 0.77666 0.22609 0.90099 1.00000
B20 B 0.90375 0.77391 0.09901 1.00000
B21 B 0.32428 0.96899 0.87420 1.00000
B22 B 0.16747 0.03101 0.12580 1.00000
B23 B 0.82428 0.37420 0.46899 1.00000
B24 B 0.66747 0.62580 0.53101 1.00000
B25 B 0.67572 0.03101 0.12580 1.00000
B26 B 0.83253 0.96899 0.87420 1.00000
B27 B 0.17572 0.62580 0.53101 1.00000
B28 B 0.33253 0.37420 0.46899 1.00000
W1 W 0.50000 0.00000 0.50000 1.00000
W2 W 0.00000 0.00000 0.50000 1.00000
