NaNb2S4I10O
Alexandria ALEXAlex-ID: agm010223012 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4E10_22_spg1
Nb3S10I3 Nb(SI)2 Nb2O5 NaI I
2024-05-09 03:50:41.009437
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010223012).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm010223012
data_agm010223012
_cell_length_a 8.70984
_cell_length_b 8.52602
_cell_length_c 11.21747
_cell_angle_alpha 85.00018
_cell_angle_beta 101.71664
_cell_angle_gamma 111.46631
_cell_volume 759.00130
_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 0.51812 0.09138 0.29837 1.00000
Nb1 Nb 0.54648 0.39322 0.66582 1.00000
Nb2 Nb 0.45621 0.60423 0.35259 1.00000
S1 S 0.05616 0.83908 0.95157 1.00000
S2 S 0.95579 0.11398 0.01627 1.00000
S3 S 0.87533 0.94397 0.87140 1.00000
S4 S 0.13657 0.01062 0.09609 1.00000
I1 I 0.62517 0.23727 0.88448 1.00000
I2 I 0.44508 0.60288 0.76783 1.00000
I3 I 0.88218 0.66096 0.70812 1.00000
I4 I 0.24425 0.15151 0.60530 1.00000
I5 I 0.29663 0.77757 0.44733 1.00000
I6 I 0.72422 0.24466 0.55947 1.00000
I7 I 0.75867 0.87493 0.38209 1.00000
I8 I 0.14881 0.35009 0.28221 1.00000
I9 I 0.59226 0.46149 0.20355 1.00000
I10 I 0.37820 0.79661 0.10803 1.00000
O1 O 0.50987 0.50268 0.49948 1.00000
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