Nd16AlZn3Ni4

Alexandria ALEX

Alex-ID: agm020902757 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式

Nd16AlZn3Ni4

Alex-ID

agm020902757

元素数

位点数

空间群

R3m (#160)

晶系

trigonal

体积

651.49

Å³

晶胞参数 a

9.7256

晶胞参数 b

9.7256

晶胞参数 c

9.7274

α 角

60.06

β 角

119.94

γ 角

119.94

组成

元素组成（原子分数）

组成信息

化学式

Nd16AlZn3Ni4

16.00 · 66.7%

1.00 · 4.2%

3.00 · 12.5%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0144

eV/atom

形成能

-0.2104

eV/atom

校正后总能量

-112.1224

原始总能量

-112.1224

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

23.3922

总磁矩

0.0003

μB

其他信息

原型 ID

AB3C4D16_19_spg160

分解产物

Nd7ZnNi2 Nd3Al4Ni3 Nd2Zn Nd

计算时间

2024-12-10 12:16:53

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: agm020902757).

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 agm020902757
data_agm020902757
_cell_length_a     9.72561
_cell_length_b     9.72561
_cell_length_c     9.72744
_cell_angle_alpha  60.05783
_cell_angle_beta   119.94218
_cell_angle_gamma  119.93558
_cell_volume       651.48980
_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 0.43632 0.93727 0.56392 1.00000
  Nd2 Nd 0.06273 0.56368 0.56392 1.00000
  Nd3 Nd 0.43632 0.56368 0.93754 1.00000
  Nd4 Nd 0.06317 0.56228 0.93704 1.00000
  Nd5 Nd 0.43772 0.93683 0.93704 1.00000
  Nd6 Nd 0.06319 0.93681 0.56254 1.00000
  Nd7 Nd 0.80632 0.80554 0.19392 1.00000
  Nd8 Nd 0.19446 0.19368 0.19392 1.00000
  Nd9 Nd 0.80630 0.19370 0.80571 1.00000
  Nd10 Nd 0.19665 0.19622 0.80350 1.00000
  Nd11 Nd 0.80378 0.80335 0.80350 1.00000
  Nd12 Nd 0.19671 0.80329 0.19645 1.00000
  Nd13 Nd 0.64887 0.35113 0.35133 1.00000
  Nd14 Nd 0.64941 0.35059 0.94911 1.00000
  Nd15 Nd 0.05100 0.35054 0.35076 1.00000
  Nd16 Nd 0.64946 0.94900 0.35076 1.00000
  Al1 Al 0.42594 0.57406 0.57425 1.00000
  Zn1 Zn 0.42318 0.57682 0.27074 1.00000
  Zn2 Zn 0.72948 0.57683 0.57705 1.00000
  Zn3 Zn 0.42317 0.27052 0.57705 1.00000
  Ni1 Ni 0.85764 0.14236 0.14255 1.00000
  Ni2 Ni 0.85696 0.14304 0.57165 1.00000
  Ni3 Ni 0.42852 0.14305 0.14322 1.00000
  Ni4 Ni 0.85695 0.57148 0.14322 1.00000

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