BaLiGaSi3Ni2(O5F)2
Alexandria ALEXAlex-ID: agm010260768 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2E2F3G10_7_spg1
Si(NiO2)2 LiF BaGa2(SiO4)2 BaF2 SiO2
2025-02-27 15:26:57
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010260768).
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 agm010260768
data_agm010260768
_cell_length_a 5.30160
_cell_length_b 5.30866
_cell_length_c 10.35580
_cell_angle_alpha 95.62139
_cell_angle_beta 94.69396
_cell_angle_gamma 119.84170
_cell_volume 248.70034
_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
Ba1 Ba 0.99561 0.99614 0.98896 1.00000
Li1 Li 0.50388 0.50181 0.50530 1.00000
Ga1 Ga 0.25478 0.58496 0.76357 1.00000
Si1 Si 0.59360 0.25455 0.77815 1.00000
Si2 Si 0.74368 0.41379 0.23178 1.00000
Si3 Si 0.41144 0.75035 0.23156 1.00000
Ni1 Ni 0.16829 0.83573 0.50063 1.00000
Ni2 Ni 0.83271 0.16786 0.49940 1.00000
O1 O 0.53681 0.51549 0.84439 1.00000
O2 O 0.55527 0.55829 0.16559 1.00000
O3 O 0.93203 0.36033 0.84621 1.00000
O4 O 0.38202 0.96595 0.84682 1.00000
O5 O 0.05521 0.55729 0.16527 1.00000
O6 O 0.55437 0.05739 0.16303 1.00000
O7 O 0.19415 0.52959 0.58981 1.00000
O8 O 0.53960 0.19539 0.61882 1.00000
O9 O 0.79346 0.46170 0.38741 1.00000
O10 O 0.46467 0.80934 0.38712 1.00000
F1 F 0.87641 0.87865 0.60412 1.00000
F2 F 0.11203 0.10540 0.38205 1.00000
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