Ni11As8
Alexandria ALEXAlex-ID: agm005221444 · 空间群: P4_12_12 (#92)
基础信息
化学式
Ni11As8
Alex-ID
agm005221444
元素数
2
位点数
76
空间群
P4_12_12 (#92)
晶系
tetragonal
体积
1,043.47
ų
晶胞参数 a
6.9070
Å
晶胞参数 b
6.9070
Å
晶胞参数 c
21.8727
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
Ni11As8
Ni
44.00 · 57.9%
As
32.00 · 42.1%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.3052
eV/atom
校正后总能量
-426.4740
eV
原始总能量
-426.4740
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0054
eV
费米能级态密度
39.1336
总磁矩
0.0000
μB
其他信息
原型 ID
A8B11_1_spg92
分解产物
Ni11As8
计算时间
2023-01-19 14:04:03.508737
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005221444).
文献引用
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
BibTeX
@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...
样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005221444
data_agm005221444
_cell_length_a 6.90700
_cell_length_b 6.90700
_cell_length_c 21.87271
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1043.47249
_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
Ni1 Ni 0.12249 0.37417 0.26824 1.00000
Ni2 Ni 0.12583 0.62249 0.51824 1.00000
Ni3 Ni 0.87417 0.37751 0.01824 1.00000
Ni4 Ni 0.62249 0.12583 0.48176 1.00000
Ni5 Ni 0.37751 0.87417 0.98176 1.00000
Ni6 Ni 0.87751 0.62583 0.76824 1.00000
Ni7 Ni 0.37417 0.12249 0.73176 1.00000
Ni8 Ni 0.62583 0.87751 0.23176 1.00000
Ni9 Ni 0.37760 0.37760 0.00000 1.00000
Ni10 Ni 0.12240 0.87760 0.25000 1.00000
Ni11 Ni 0.87760 0.12240 0.75000 1.00000
Ni12 Ni 0.62240 0.62240 0.50000 1.00000
Ni13 Ni 0.12751 0.57142 0.17176 1.00000
Ni14 Ni 0.92858 0.62751 0.42176 1.00000
Ni15 Ni 0.07142 0.37249 0.92176 1.00000
Ni16 Ni 0.62751 0.92858 0.57824 1.00000
Ni17 Ni 0.37249 0.07142 0.07824 1.00000
Ni18 Ni 0.87249 0.42858 0.67176 1.00000
Ni19 Ni 0.57142 0.12751 0.82824 1.00000
Ni20 Ni 0.42858 0.87249 0.32824 1.00000
Ni21 Ni 0.62176 0.56476 0.17141 1.00000
Ni22 Ni 0.93524 0.12176 0.42141 1.00000
Ni23 Ni 0.06476 0.87824 0.92141 1.00000
Ni24 Ni 0.12176 0.93524 0.57859 1.00000
Ni25 Ni 0.87824 0.06476 0.07859 1.00000
Ni26 Ni 0.37824 0.43524 0.67141 1.00000
Ni27 Ni 0.56476 0.62176 0.82859 1.00000
Ni28 Ni 0.43524 0.37824 0.32859 1.00000
Ni29 Ni 0.37225 0.68155 0.07875 1.00000
Ni30 Ni 0.81845 0.87225 0.32875 1.00000
Ni31 Ni 0.18155 0.12775 0.82875 1.00000
Ni32 Ni 0.87225 0.81845 0.67125 1.00000
Ni33 Ni 0.12775 0.18155 0.17125 1.00000
Ni34 Ni 0.62775 0.31845 0.57875 1.00000
Ni35 Ni 0.68155 0.37225 0.92125 1.00000
Ni36 Ni 0.31845 0.62775 0.42125 1.00000
Ni37 Ni 0.87782 0.68969 0.07876 1.00000
Ni38 Ni 0.81031 0.37782 0.32876 1.00000
Ni39 Ni 0.18969 0.62218 0.82876 1.00000
Ni40 Ni 0.37782 0.81031 0.67124 1.00000
Ni41 Ni 0.62218 0.18969 0.17124 1.00000
Ni42 Ni 0.12218 0.31031 0.57876 1.00000
Ni43 Ni 0.68969 0.87782 0.92124 1.00000
Ni44 Ni 0.31031 0.12218 0.42124 1.00000
As1 As 0.12149 0.12149 0.00000 1.00000
As2 As 0.37851 0.62149 0.25000 1.00000
As3 As 0.62149 0.37851 0.75000 1.00000
As4 As 0.87851 0.87851 0.50000 1.00000
As5 As 0.63057 0.63057 0.00000 1.00000
As6 As 0.86943 0.13057 0.25000 1.00000
As7 As 0.13057 0.86943 0.75000 1.00000
As8 As 0.36943 0.36943 0.50000 1.00000
As9 As 0.63079 0.12136 0.00049 1.00000
As10 As 0.37864 0.13079 0.25049 1.00000
As11 As 0.62136 0.86921 0.75049 1.00000
As12 As 0.13079 0.37864 0.74951 1.00000
As13 As 0.86921 0.62136 0.24951 1.00000
As14 As 0.36921 0.87864 0.50049 1.00000
As15 As 0.12136 0.63079 0.99951 1.00000
As16 As 0.87864 0.36921 0.49951 1.00000
As17 As 0.87460 0.37721 0.12566 1.00000
As18 As 0.12279 0.37460 0.37566 1.00000
As19 As 0.87721 0.62540 0.87566 1.00000
As20 As 0.37460 0.12279 0.62434 1.00000
As21 As 0.62540 0.87721 0.12434 1.00000
As22 As 0.12540 0.62279 0.62566 1.00000
As23 As 0.37721 0.87460 0.87434 1.00000
As24 As 0.62279 0.12540 0.37434 1.00000
As25 As 0.12493 0.87662 0.12867 1.00000
As26 As 0.62338 0.62493 0.37867 1.00000
As27 As 0.37662 0.37507 0.87867 1.00000
As28 As 0.62493 0.62338 0.62133 1.00000
As29 As 0.37507 0.37662 0.12133 1.00000
As30 As 0.87507 0.12338 0.62867 1.00000
As31 As 0.87662 0.12493 0.87133 1.00000
As32 As 0.12338 0.87507 0.37133 1.00000
