LiThB14
Alexandria ALEXAlex-ID: agm005754093 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC14_1_spg74
LiThB12 B
2023-07-18 21:46:39.403188
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754093).
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 agm005754093
data_agm005754093
_cell_length_a 5.87936
_cell_length_b 7.34280
_cell_length_c 7.34280
_cell_angle_alpha 69.30544
_cell_angle_beta 66.40005
_cell_angle_gamma 66.40005
_cell_volume 259.05380
_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
Th1 Th 0.25000 0.38453 0.11547 1.00000
Th2 Th 0.75000 0.61547 0.88453 1.00000
B1 B 0.66604 0.36484 0.30308 1.00000
B2 B 0.33396 0.63516 0.69692 1.00000
B3 B 0.16604 0.80308 0.86484 1.00000
B4 B 0.83396 0.19692 0.13516 1.00000
B5 B 0.14773 0.21837 0.48617 1.00000
B6 B 0.85227 0.78163 0.51383 1.00000
B7 B 0.64773 0.98617 0.71837 1.00000
B8 B 0.35227 0.01383 0.28163 1.00000
B9 B 0.08938 0.08009 0.74115 1.00000
B10 B 0.91062 0.91991 0.25885 1.00000
B11 B 0.58938 0.24115 0.58009 1.00000
B12 B 0.41062 0.75885 0.41991 1.00000
B13 B 0.71727 0.60211 0.28400 1.00000
B14 B 0.60339 0.39789 0.71600 1.00000
B15 B 0.21727 0.78400 0.10211 1.00000
B16 B 0.10339 0.21600 0.89789 1.00000
B17 B 0.28273 0.39789 0.71600 1.00000
B18 B 0.39661 0.60211 0.28400 1.00000
B19 B 0.78273 0.21600 0.89789 1.00000
B20 B 0.89661 0.78400 0.10211 1.00000
B21 B 0.32982 0.96914 0.87318 1.00000
B22 B 0.17215 0.03086 0.12682 1.00000
B23 B 0.82982 0.37318 0.46914 1.00000
B24 B 0.67215 0.62682 0.53086 1.00000
B25 B 0.67018 0.03086 0.12682 1.00000
B26 B 0.82785 0.96914 0.87318 1.00000
B27 B 0.17018 0.62682 0.53086 1.00000
B28 B 0.32785 0.37318 0.46914 1.00000
