Ni16P48Pb
Alexandria ALEXAlex-ID: agm008242597 · 空间群: C2/m (#12)
基础信息
化学式
Ni16P48Pb
Alex-ID
agm008242597
元素数
3
位点数
65
空间群
C2/m (#12)
晶系
monoclinic
体积
972.92
ų
晶胞参数 a
6.8118
Å
晶胞参数 b
6.8118
Å
晶胞参数 c
22.2483
Å
α 角
89.95
°
β 角
89.95
°
γ 角
70.47
°
组成
元素组成（原子分数）
组成信息
化学式
Ni16P48Pb
Ni
16.00 · 24.6%
P
48.00 · 73.8%
Pb
1.00 · 1.5%
能量与稳定性
凸包上方能量
0.0253
eV/atom
形成能
-0.2709
eV/atom
校正后总能量
-373.5355
eV
原始总能量
-373.5355
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
32.3399
总磁矩
0.0000
μB
其他信息
原型 ID
AB16C48_0_spg12
分解产物
NiP3 Pb
计算时间
2024-06-01 09:03:38.747158
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: agm008242597).
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 agm008242597
data_agm008242597
_cell_length_a 6.81178
_cell_length_b 6.81178
_cell_length_c 22.24833
_cell_angle_alpha 89.95158
_cell_angle_beta 89.95158
_cell_angle_gamma 70.46700
_cell_volume 972.91743
_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 0.24965 0.75199 0.12692 1.00000
Ni2 Ni 0.75017 0.25005 0.37579 1.00000
Ni3 Ni 0.24983 0.74995 0.62421 1.00000
Ni4 Ni 0.75035 0.24801 0.87308 1.00000
Ni5 Ni 0.00037 0.50001 0.25170 1.00000
Ni6 Ni 0.50000 0.00000 0.50000 1.00000
Ni7 Ni 0.99963 0.49999 0.74830 1.00000
Ni8 Ni 0.50000 0.00000 0.00000 1.00000
Ni9 Ni 0.50001 0.00037 0.25170 1.00000
Ni10 Ni 0.00000 0.50000 0.50000 1.00000
Ni11 Ni 0.49999 0.99963 0.74830 1.00000
Ni12 Ni 0.00000 0.50000 0.00000 1.00000
Ni13 Ni 0.75199 0.24965 0.12692 1.00000
Ni14 Ni 0.25005 0.75017 0.37579 1.00000
Ni15 Ni 0.74995 0.24983 0.62421 1.00000
Ni16 Ni 0.24801 0.75035 0.87308 1.00000
P1 P 0.18196 0.46851 0.16371 1.00000
P2 P 0.67923 0.96510 0.41151 1.00000
P3 P 0.17905 0.46454 0.65969 1.00000
P4 P 0.67274 0.96031 0.90794 1.00000
P5 P 0.32726 0.03969 0.09206 1.00000
P6 P 0.82095 0.53546 0.34031 1.00000
P7 P 0.32077 0.03490 0.58849 1.00000
P8 P 0.81804 0.53149 0.83629 1.00000
P9 P 0.46851 0.18196 0.16371 1.00000
P10 P 0.96510 0.67923 0.41151 1.00000
P11 P 0.46454 0.17905 0.65969 1.00000
P12 P 0.96031 0.67274 0.90794 1.00000
P13 P 0.03969 0.32726 0.09206 1.00000
P14 P 0.53546 0.82095 0.34031 1.00000
P15 P 0.03490 0.32077 0.58849 1.00000
P16 P 0.53149 0.81804 0.83629 1.00000
P17 P 0.28531 0.57293 0.03594 1.00000
P18 P 0.78572 0.07253 0.28680 1.00000
P19 P 0.28500 0.57191 0.53545 1.00000
P20 P 0.78449 0.07113 0.78428 1.00000
P21 P 0.21551 0.92887 0.21572 1.00000
P22 P 0.71500 0.42809 0.46455 1.00000
P23 P 0.21428 0.92747 0.71320 1.00000
P24 P 0.71469 0.42707 0.96406 1.00000
P25 P 0.92887 0.21551 0.21572 1.00000
P26 P 0.42809 0.71500 0.46455 1.00000
P27 P 0.92747 0.21428 0.71320 1.00000
P28 P 0.42707 0.71469 0.96406 1.00000
P29 P 0.57293 0.28531 0.03594 1.00000
P30 P 0.07253 0.78572 0.28680 1.00000
P31 P 0.57191 0.28500 0.53545 1.00000
P32 P 0.07113 0.78449 0.78428 1.00000
P33 P 0.74672 0.74672 0.19954 1.00000
P34 P 0.24962 0.24962 0.44706 1.00000
P35 P 0.74948 0.74948 0.69545 1.00000
P36 P 0.25435 0.25435 0.94408 1.00000
P37 P 0.74565 0.74565 0.05592 1.00000
P38 P 0.25052 0.25052 0.30455 1.00000
P39 P 0.75038 0.75038 0.55294 1.00000
P40 P 0.25328 0.25328 0.80046 1.00000
P41 P 0.60390 0.60390 0.12781 1.00000
P42 P 0.10640 0.10640 0.37614 1.00000
P43 P 0.60636 0.60636 0.62453 1.00000
P44 P 0.11099 0.11099 0.87227 1.00000
P45 P 0.88901 0.88901 0.12773 1.00000
P46 P 0.39364 0.39364 0.37547 1.00000
P47 P 0.89360 0.89360 0.62386 1.00000
P48 P 0.39610 0.39610 0.87219 1.00000
Pb1 Pb 0.00000 0.00000 0.00000 1.00000
