LiCrB14
Alexandria ALEXAlex-ID: agm005754031 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC14_1_spg74
CrB4 LiB3 B
2023-07-18 21:49:00.198308
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754031).
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 agm005754031
data_agm005754031
_cell_length_a 5.89084
_cell_length_b 7.18529
_cell_length_c 7.18529
_cell_angle_alpha 68.83970
_cell_angle_beta 65.80001
_cell_angle_gamma 65.80000
_cell_volume 246.13048
_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 0.25000 0.41175 0.08825 1.00000
Li2 Li 0.75000 0.58825 0.91175 1.00000
Cr1 Cr 0.50000 0.00000 0.50000 1.00000
Cr2 Cr 0.00000 0.00000 0.50000 1.00000
B1 B 0.66682 0.36810 0.29825 1.00000
B2 B 0.33318 0.63190 0.70175 1.00000
B3 B 0.16682 0.79825 0.86810 1.00000
B4 B 0.83318 0.20175 0.13190 1.00000
B5 B 0.14950 0.23798 0.46302 1.00000
B6 B 0.85050 0.76202 0.53698 1.00000
B7 B 0.64950 0.96302 0.73798 1.00000
B8 B 0.35050 0.03698 0.26202 1.00000
B9 B 0.08828 0.08099 0.74245 1.00000
B10 B 0.91172 0.91901 0.25755 1.00000
B11 B 0.58828 0.24245 0.58099 1.00000
B12 B 0.41172 0.75755 0.41901 1.00000
B13 B 0.71934 0.60417 0.27311 1.00000
B14 B 0.59662 0.39583 0.72689 1.00000
B15 B 0.21934 0.77311 0.10417 1.00000
B16 B 0.09662 0.22689 0.89583 1.00000
B17 B 0.28066 0.39583 0.72689 1.00000
B18 B 0.40338 0.60417 0.27311 1.00000
B19 B 0.78066 0.22689 0.89583 1.00000
B20 B 0.90338 0.77311 0.10417 1.00000
B21 B 0.32805 0.96192 0.87524 1.00000
B22 B 0.16521 0.03808 0.12476 1.00000
B23 B 0.82805 0.37524 0.46192 1.00000
B24 B 0.66521 0.62476 0.53808 1.00000
B25 B 0.67195 0.03808 0.12476 1.00000
B26 B 0.83479 0.96192 0.87524 1.00000
B27 B 0.17195 0.62476 0.53808 1.00000
B28 B 0.33479 0.37524 0.46192 1.00000
