Na3GaB4O9
Alexandria ALEXAlex-ID: agm003242586 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D9_10_spg11
Na3GaB4O9
2021-12-26 11:41:45.207705
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003242586).
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 agm003242586
data_agm003242586
_cell_length_a 8.80384
_cell_length_b 6.30932
_cell_length_c 6.90648
_cell_angle_alpha 81.18928
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 379.10237
_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
Na1 Na 0.46543 0.74657 0.17621 1.00000
Na2 Na 0.03457 0.74657 0.17621 1.00000
Na3 Na 0.75000 0.57936 0.49321 1.00000
Na4 Na 0.25000 0.42064 0.50679 1.00000
Na5 Na 0.96543 0.25343 0.82379 1.00000
Na6 Na 0.53457 0.25343 0.82379 1.00000
Ga1 Ga 0.75000 0.79688 0.86180 1.00000
Ga2 Ga 0.25000 0.20312 0.13820 1.00000
B1 B 0.75000 0.98821 0.21605 1.00000
B2 B 0.25000 0.87649 0.47660 1.00000
B3 B 0.45488 0.75424 0.71980 1.00000
B4 B 0.04512 0.75424 0.71980 1.00000
B5 B 0.95488 0.24576 0.28020 1.00000
B6 B 0.54512 0.24576 0.28020 1.00000
B7 B 0.75000 0.12351 0.52340 1.00000
B8 B 0.25000 0.01179 0.78395 1.00000
O1 O 0.39115 0.88049 0.84647 1.00000
O2 O 0.10885 0.88049 0.84647 1.00000
O3 O 0.75000 0.93618 0.42804 1.00000
O4 O 0.25000 0.92286 0.26504 1.00000
O5 O 0.38851 0.73448 0.54219 1.00000
O6 O 0.11149 0.73448 0.54219 1.00000
O7 O 0.75000 0.78894 0.13076 1.00000
O8 O 0.91315 0.64010 0.77669 1.00000
O9 O 0.58685 0.64010 0.77669 1.00000
O10 O 0.08685 0.35990 0.22331 1.00000
O11 O 0.41315 0.35990 0.22331 1.00000
O12 O 0.25000 0.21106 0.86924 1.00000
O13 O 0.88851 0.26552 0.45781 1.00000
O14 O 0.61149 0.26552 0.45781 1.00000
O15 O 0.75000 0.07714 0.73496 1.00000
O16 O 0.25000 0.06382 0.57196 1.00000
O17 O 0.89115 0.11951 0.15353 1.00000
O18 O 0.60885 0.11951 0.15353 1.00000
