Na4Pb2Br9
Alexandria ALEXAlex-ID: agm005640145 · Space group: P-3c1 (#165)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B4C9_0_spg9
NaPbBr3 Br NaBr
2023-06-16 22:41:56.417393
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005640145).
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 agm005640145
data_agm005640145
_cell_length_a 7.54460
_cell_length_b 7.54427
_cell_length_c 20.33636
_cell_angle_alpha 90.00628
_cell_angle_beta 90.00635
_cell_angle_gamma 60.00000
_cell_volume 1002.43786
_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 0.33365 0.33331 0.98425 1.00000
Na2 Na 0.33311 0.33342 0.48434 1.00000
Na3 Na 0.66635 0.66669 0.01575 1.00000
Na4 Na 0.33288 0.33335 0.17937 1.00000
Na5 Na 0.66689 0.66658 0.51566 1.00000
Na6 Na 0.66634 0.66669 0.32057 1.00000
Na7 Na 0.33366 0.33331 0.67943 1.00000
Na8 Na 0.66712 0.66665 0.82063 1.00000
Pb1 Pb 0.99970 1.00000 0.35039 1.00000
Pb2 Pb 0.99970 0.00008 0.14960 1.00000
Pb3 Pb 0.00030 0.00000 0.64961 1.00000
Pb4 Pb 0.00030 0.99992 0.85040 1.00000
Br1 Br 0.00040 0.30564 0.75003 1.00000
Br2 Br 0.30615 0.69413 0.75004 1.00000
Br3 Br 0.69464 0.99992 0.75001 1.00000
Br4 Br 0.99960 0.69436 0.24997 1.00000
Br5 Br 0.69385 0.30587 0.24996 1.00000
Br6 Br 0.30536 0.00008 0.24999 1.00000
Br7 Br 0.66816 0.97328 0.41641 1.00000
Br8 Br 0.97309 0.35834 0.41637 1.00000
Br9 Br 0.35813 0.66850 0.41646 1.00000
Br10 Br 0.64136 0.02681 0.08356 1.00000
Br11 Br 0.33136 0.64161 0.08359 1.00000
Br12 Br 0.02675 0.33133 0.08342 1.00000
Br13 Br 0.33184 0.02672 0.58359 1.00000
Br14 Br 0.02691 0.64166 0.58363 1.00000
Br15 Br 0.64187 0.33150 0.58354 1.00000
Br16 Br 0.35864 0.97319 0.91644 1.00000
Br17 Br 0.66864 0.35839 0.91641 1.00000
Br18 Br 0.97325 0.66867 0.91658 1.00000
