Na8I4Br3
Alexandria ALEXAlex-ID: agm005698744 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C8_5_spg12
NaI Na NaBr
2023-06-29 18:26:34.734749
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005698744).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005698744
data_agm005698744
_cell_length_a 8.94477
_cell_length_b 8.91655
_cell_length_c 8.91655
_cell_angle_alpha 90.09398
_cell_angle_beta 120.02638
_cell_angle_gamma 120.02639
_cell_volume 502.04435
_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 0.50744 0.25947 0.25947 1.00000
Na2 Na 0.00000 0.74513 0.25487 1.00000
Na3 Na 0.01367 0.26279 0.26279 1.00000
Na4 Na 0.50000 0.74329 0.25671 1.00000
Na5 Na 0.50000 0.25671 0.74329 1.00000
Na6 Na 0.98633 0.73721 0.73721 1.00000
Na7 Na 1.00000 0.25487 0.74513 1.00000
Na8 Na 0.49256 0.74053 0.74053 1.00000
I1 I 0.50000 0.00000 0.00000 1.00000
I2 I 0.00000 0.50000 0.00000 1.00000
I3 I 0.00000 0.00000 0.00000 1.00000
I4 I 0.00000 0.00000 0.50000 1.00000
Br1 Br 0.50000 0.50000 0.00000 1.00000
Br2 Br 0.50000 0.00000 0.50000 1.00000
Br3 Br 0.50000 0.50000 0.50000 1.00000
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