Li3MgNi2(BO3)3
Alexandria ALEXAlex-ID: agm010840348 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D3E9_11_spg8
Li6Mg5Ni(BO3)6 LiBO2 MgNi9O10
2024-10-16 05:39:52.682678
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010840348).
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 agm010840348
data_agm010840348
_cell_length_a 8.65175
_cell_length_b 8.65175
_cell_length_c 8.10934
_cell_angle_alpha 62.07922
_cell_angle_beta 62.07922
_cell_angle_gamma 41.41558
_cell_volume 347.61045
_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 0.23976 0.73531 0.29991 1.00000
Li2 Li 0.73531 0.23976 0.29991 1.00000
Li3 Li 0.40205 0.89717 0.72353 1.00000
Li4 Li 0.89717 0.40205 0.72353 1.00000
Li5 Li 0.11454 0.60930 0.97778 1.00000
Li6 Li 0.60930 0.11454 0.97778 1.00000
Mg1 Mg 0.17890 0.17890 0.01341 1.00000
Mg2 Mg 0.00689 0.00689 0.62754 1.00000
Ni1 Ni 0.68437 0.68437 0.01417 1.00000
Ni2 Ni 0.50782 0.50782 0.61784 1.00000
Ni3 Ni 0.81064 0.81064 0.36495 1.00000
Ni4 Ni 0.30959 0.30959 0.36633 1.00000
B1 B 0.58348 0.08430 0.66617 1.00000
B2 B 0.08430 0.58348 0.66617 1.00000
B3 B 0.41772 0.91664 0.33314 1.00000
B4 B 0.91664 0.41772 0.33314 1.00000
B5 B 0.99805 0.99805 0.00096 1.00000
B6 B 0.50057 0.50057 0.99959 1.00000
O1 O 0.45138 0.45138 0.19760 1.00000
O2 O 0.95256 0.95256 0.19913 1.00000
O3 O 0.04242 0.54308 0.55133 1.00000
O4 O 0.54308 0.04242 0.55133 1.00000
O5 O 0.09733 0.09733 0.89568 1.00000
O6 O 0.59991 0.59991 0.89980 1.00000
O7 O 0.68373 0.18042 0.58482 1.00000
O8 O 0.18042 0.68373 0.58482 1.00000
O9 O 0.02901 0.52258 0.86249 1.00000
O10 O 0.52258 0.02901 0.86249 1.00000
O11 O 0.37582 0.87620 0.21800 1.00000
O12 O 0.87620 0.37582 0.21800 1.00000
O13 O 0.45080 0.45080 0.90094 1.00000
O14 O 0.94569 0.94569 0.90840 1.00000
O15 O 0.51598 0.01668 0.24950 1.00000
O16 O 0.01668 0.51598 0.24950 1.00000
O17 O 0.35834 0.86101 0.53016 1.00000
O18 O 0.86101 0.35834 0.53016 1.00000
