NdNiSb3
Alexandria ALEXAlex-ID: agm005229756 · 空间群: Pbcm (#57)
基础信息
化学式
NdNiSb3
Alex-ID
agm005229756
元素数
3
位点数
60
空间群
Pbcm (#57)
晶系
orthorhombic
体积
1,469.56
ų
晶胞参数 a
6.2823
Å
晶胞参数 b
12.6741
Å
晶胞参数 c
18.4564
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
NdNiSb3
Nd
12.00 · 20.0%
Ni
12.00 · 20.0%
Sb
36.00 · 60.0%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.6146
eV/atom
校正后总能量
-311.9574
eV
原始总能量
-311.9574
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
16.4589
总磁矩
0.0000
μB
其他信息
原型 ID
ABC3_592_spg57
分解产物
NdNiSb3
计算时间
2023-01-01 22:41:51.313679
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: agm005229756).
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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005229756
data_agm005229756
_cell_length_a 6.28233
_cell_length_b 12.67411
_cell_length_c 18.45643
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1469.55716
_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 0.44134 0.69482 0.75000 1.00000
Nd2 Nd 0.97292 0.70072 0.91644 1.00000
Nd3 Nd 0.52708 0.70072 0.08356 1.00000
Nd4 Nd 0.52708 0.70072 0.41644 1.00000
Nd5 Nd 0.47292 0.29928 0.58356 1.00000
Nd6 Nd 0.47292 0.29928 0.91644 1.00000
Nd7 Nd 0.55866 0.30518 0.25000 1.00000
Nd8 Nd 0.05866 0.69482 0.25000 1.00000
Nd9 Nd 0.94134 0.30518 0.75000 1.00000
Nd10 Nd 0.02708 0.29928 0.41644 1.00000
Nd11 Nd 0.97292 0.70072 0.58356 1.00000
Nd12 Nd 0.02708 0.29928 0.08356 1.00000
Ni1 Ni 0.75000 0.10319 0.00000 1.00000
Ni2 Ni 0.25000 0.89681 0.50000 1.00000
Ni3 Ni 0.75000 0.10319 0.50000 1.00000
Ni4 Ni 0.25000 0.89681 0.00000 1.00000
Ni5 Ni 0.32458 0.09992 0.17577 1.00000
Ni6 Ni 0.67542 0.90008 0.82423 1.00000
Ni7 Ni 0.17542 0.09992 0.67577 1.00000
Ni8 Ni 0.32458 0.09992 0.32423 1.00000
Ni9 Ni 0.82458 0.90008 0.32423 1.00000
Ni10 Ni 0.17542 0.09992 0.82423 1.00000
Ni11 Ni 0.67542 0.90008 0.67577 1.00000
Ni12 Ni 0.82458 0.90008 0.17577 1.00000
Sb1 Sb 0.03969 0.02561 0.08670 1.00000
Sb2 Sb 0.79582 0.50369 0.16612 1.00000
Sb3 Sb 0.68163 0.05702 0.25000 1.00000
Sb4 Sb 0.75000 0.49634 0.00000 1.00000
Sb5 Sb 0.94638 0.77805 0.75000 1.00000
Sb6 Sb 0.29582 0.49631 0.16612 1.00000
Sb7 Sb 0.25000 0.50366 0.00000 1.00000
Sb8 Sb 0.20418 0.49631 0.83388 1.00000
Sb9 Sb 0.70418 0.50369 0.66612 1.00000
Sb10 Sb 0.79582 0.50369 0.33388 1.00000
Sb11 Sb 0.05362 0.22195 0.25000 1.00000
Sb12 Sb 0.53969 0.97439 0.08670 1.00000
Sb13 Sb 0.97389 0.22558 0.58416 1.00000
Sb14 Sb 0.96031 0.97439 0.58670 1.00000
Sb15 Sb 0.47389 0.77442 0.91584 1.00000
Sb16 Sb 0.52611 0.22558 0.08416 1.00000
Sb17 Sb 0.97389 0.22558 0.91584 1.00000
Sb18 Sb 0.46031 0.02561 0.58670 1.00000
Sb19 Sb 0.53969 0.97439 0.41330 1.00000
Sb20 Sb 0.44638 0.22195 0.75000 1.00000
Sb21 Sb 0.02611 0.77442 0.41584 1.00000
Sb22 Sb 0.55362 0.77805 0.25000 1.00000
Sb23 Sb 0.81837 0.05702 0.75000 1.00000
Sb24 Sb 0.03969 0.02561 0.41330 1.00000
Sb25 Sb 0.52611 0.22558 0.41584 1.00000
Sb26 Sb 0.25000 0.50366 0.50000 1.00000
Sb27 Sb 0.75000 0.49634 0.50000 1.00000
Sb28 Sb 0.46031 0.02561 0.91330 1.00000
Sb29 Sb 0.47389 0.77442 0.58416 1.00000
Sb30 Sb 0.20418 0.49631 0.66612 1.00000
Sb31 Sb 0.31837 0.94298 0.75000 1.00000
Sb32 Sb 0.70418 0.50369 0.83388 1.00000
Sb33 Sb 0.29582 0.49631 0.33388 1.00000
Sb34 Sb 0.02611 0.77442 0.08416 1.00000
Sb35 Sb 0.96031 0.97439 0.91330 1.00000
Sb36 Sb 0.18163 0.94298 0.25000 1.00000
