NdAs(SI)2
Alexandria ALEXAlex-ID: agm010335014 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D2_62_spg14
NdAs(SI)2
2024-12-25 15:02:58
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010335014).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm010335014
data_agm010335014
_cell_length_a 8.89537
_cell_length_b 9.68488
_cell_length_c 18.66512
_cell_angle_alpha 90.00000
_cell_angle_beta 103.69548
_cell_angle_gamma 90.00000
_cell_volume 1562.29203
_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
Nd1 Nd 0.62903 0.12408 0.74708 1.00000
Nd2 Nd 0.37097 0.62408 0.75292 1.00000
Nd3 Nd 0.37097 0.87592 0.25292 1.00000
Nd4 Nd 0.62903 0.37592 0.24708 1.00000
Nd5 Nd 0.10909 0.12385 0.74146 1.00000
Nd6 Nd 0.89091 0.62385 0.75854 1.00000
Nd7 Nd 0.89091 0.87615 0.25854 1.00000
Nd8 Nd 0.10909 0.37615 0.24146 1.00000
As1 As 0.78114 0.96225 0.57525 1.00000
As2 As 0.21886 0.46225 0.92475 1.00000
As3 As 0.21886 0.03775 0.42475 1.00000
As4 As 0.78114 0.53775 0.07525 1.00000
As5 As 0.21610 0.80129 0.92096 1.00000
As6 As 0.78390 0.30129 0.57904 1.00000
As7 As 0.78390 0.19871 0.07904 1.00000
As8 As 0.21610 0.69871 0.42096 1.00000
S1 S 0.15523 0.81799 0.79700 1.00000
S2 S 0.84477 0.31799 0.70300 1.00000
S3 S 0.84477 0.18201 0.20300 1.00000
S4 S 0.15523 0.68201 0.29700 1.00000
S5 S 0.40593 0.63179 0.92649 1.00000
S6 S 0.59407 0.13179 0.57351 1.00000
S7 S 0.59407 0.36821 0.07351 1.00000
S8 S 0.40593 0.86821 0.42649 1.00000
S9 S 0.03265 0.63118 0.92843 1.00000
S10 S 0.96735 0.13118 0.57157 1.00000
S11 S 0.96735 0.36882 0.07157 1.00000
S12 S 0.03265 0.86882 0.42843 1.00000
S13 S 0.84148 0.93363 0.69869 1.00000
S14 S 0.15852 0.43363 0.80131 1.00000
S15 S 0.15852 0.06637 0.30131 1.00000
S16 S 0.84148 0.56637 0.19869 1.00000
I1 I 0.41875 0.12108 0.87157 1.00000
I2 I 0.58125 0.62108 0.62843 1.00000
I3 I 0.58125 0.87892 0.12843 1.00000
I4 I 0.41875 0.37892 0.37157 1.00000
I5 I 0.66453 0.43197 0.83911 1.00000
I6 I 0.33547 0.93197 0.66089 1.00000
I7 I 0.33547 0.56803 0.16089 1.00000
I8 I 0.66453 0.06803 0.33911 1.00000
I9 I 0.95569 0.12144 0.88014 1.00000
I10 I 0.04431 0.62144 0.61986 1.00000
I11 I 0.04431 0.87856 0.11986 1.00000
I12 I 0.95569 0.37856 0.38014 1.00000
I13 I 0.33559 0.31683 0.66429 1.00000
I14 I 0.66441 0.81683 0.83571 1.00000
I15 I 0.66441 0.68317 0.33571 1.00000
I16 I 0.33559 0.18317 0.16429 1.00000
