LiCaB14
Alexandria ALEXAlex-ID: agm005754025 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC14_1_spg74
LiB3 CaB6 B
2023-07-18 21:54:39.942814
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754025).
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 agm005754025
data_agm005754025
_cell_length_a 5.90751
_cell_length_b 7.30650
_cell_length_c 7.30650
_cell_angle_alpha 69.09322
_cell_angle_beta 66.15497
_cell_angle_gamma 66.15497
_cell_volume 256.68246
_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
Li1 Li 0.50000 0.00000 0.50000 1.00000
Li2 Li 0.00000 0.00000 0.50000 1.00000
Ca1 Ca 0.25000 0.38668 0.11332 1.00000
Ca2 Ca 0.75000 0.61332 0.88668 1.00000
B1 B 0.66555 0.36371 0.30518 1.00000
B2 B 0.33445 0.63629 0.69482 1.00000
B3 B 0.16555 0.80518 0.86371 1.00000
B4 B 0.83445 0.19482 0.13629 1.00000
B5 B 0.12819 0.24263 0.50098 1.00000
B6 B 0.87181 0.75737 0.49902 1.00000
B7 B 0.62819 0.00098 0.74263 1.00000
B8 B 0.37181 0.99902 0.25737 1.00000
B9 B 0.08801 0.08143 0.74255 1.00000
B10 B 0.91199 0.91857 0.25745 1.00000
B11 B 0.58801 0.24255 0.58143 1.00000
B12 B 0.41199 0.75745 0.41857 1.00000
B13 B 0.71678 0.60317 0.28098 1.00000
B14 B 0.60094 0.39683 0.71902 1.00000
B15 B 0.21678 0.78098 0.10317 1.00000
B16 B 0.10094 0.21902 0.89683 1.00000
B17 B 0.28322 0.39683 0.71902 1.00000
B18 B 0.39906 0.60317 0.28098 1.00000
B19 B 0.78322 0.21902 0.89683 1.00000
B20 B 0.89906 0.78098 0.10317 1.00000
B21 B 0.32665 0.96542 0.87451 1.00000
B22 B 0.16658 0.03458 0.12549 1.00000
B23 B 0.82665 0.37451 0.46542 1.00000
B24 B 0.66658 0.62549 0.53458 1.00000
B25 B 0.67335 0.03458 0.12549 1.00000
B26 B 0.83342 0.96542 0.87451 1.00000
B27 B 0.17335 0.62549 0.53458 1.00000
B28 B 0.33342 0.37451 0.46542 1.00000
