Na3GaBr4
Alexandria ALEXAlex-ID: agm006037745 · Space group: Cmmm (#65)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4_8_spg65
NaGaBr3 Ga NaBr
2023-10-20 01:41:47
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006037745).
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
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# CIF generated by HEAS from Alexandria entry agm006037745
data_agm006037745
_cell_length_a 4.30848
_cell_length_b 7.50548
_cell_length_c 7.50549
_cell_angle_alpha 70.66255
_cell_angle_beta 89.99483
_cell_angle_gamma 89.99480
_cell_volume 229.01424
_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 0.49996 0.00012 0.49996 1.00000
Na2 Na 0.99993 0.00010 0.99998 1.00000
Na3 Na 0.99995 0.50012 0.49998 1.00000
Br1 Br 0.99996 0.76060 0.73949 1.00000
Br2 Br 0.50004 0.75516 0.25502 1.00000
Br3 Br 0.99997 0.23965 0.26045 1.00000
Br4 Br 0.49986 0.24507 0.74493 1.00000
Ga1 Ga 0.49998 0.50011 0.99997 1.00000
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