NaMg2ScBr8
Alexandria ALEXAlex-ID: agm004908342 · Space group: P2/m (#10)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_356_spg65
Na3ScBr6 MgBr2 ScBr3
2023-01-01 22:23:06.802183
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004908342).
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 agm004908342
data_agm004908342
_cell_length_a 6.63931
_cell_length_b 6.39018
_cell_length_c 8.12537
_cell_angle_alpha 90.00019
_cell_angle_beta 90.00191
_cell_angle_gamma 89.74020
_cell_volume 344.72635
_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 0.00000 0.00000 0.50000 1.00000
Mg1 Mg 0.50000 0.50000 0.74222 1.00000
Mg2 Mg 0.50000 0.50000 0.25778 1.00000
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
Br1 Br 0.17643 0.77193 0.22947 1.00000
Br2 Br 0.67424 0.72433 0.00000 1.00000
Br3 Br 0.82358 0.22808 0.22948 1.00000
Br4 Br 0.82357 0.22807 0.77053 1.00000
Br5 Br 0.32576 0.27567 1.00000 1.00000
Br6 Br 0.17642 0.77192 0.77052 1.00000
Br7 Br 0.66174 0.71414 0.50000 1.00000
Br8 Br 0.33826 0.28586 0.50000 1.00000
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