Nd2(AlNi)5

Alexandria ALEX

Alex-ID: agm011815952 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式

Nd2(AlNi)5

Alex-ID

agm011815952

元素数

位点数

空间群

Pm (#6)

晶系

monoclinic

体积

581.31

Å³

晶胞参数 a

9.0399

晶胞参数 b

4.0954

晶胞参数 c

15.7018

α 角

90.00

β 角

90.17

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Nd2(AlNi)5

6.00 · 16.7%

15.00 · 41.7%

能量与稳定性

凸包上方能量

0.0126

eV/atom

形成能

-0.5783

eV/atom

校正后总能量

-192.3938

原始总能量

-192.3938

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

23.9959

总磁矩

0.0002

μB

其他信息

原型 ID

A2B5C5_6_spg6

分解产物

NdAl3Ni2 NdAlNi2 AlNi

计算时间

2025-01-03 23:34:52

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: agm011815952).

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

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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 agm011815952
data_agm011815952
_cell_length_a     9.03989
_cell_length_b     4.09540
_cell_length_c     15.70178
_cell_angle_alpha  90.00000
_cell_angle_beta   90.17437
_cell_angle_gamma  90.00000
_cell_volume       581.30889
_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 0.99953 0.50000 0.33619 1.00000
  Nd2 Nd 0.49694 0.50000 0.83481 1.00000
  Nd3 Nd 0.49797 0.50000 0.16847 1.00000
  Nd4 Nd 0.99574 0.50000 0.66429 1.00000
  Nd5 Nd 0.01109 0.00000 0.00145 1.00000
  Nd6 Nd 0.50276 0.00000 0.49419 1.00000
  Al1 Al 0.98613 0.00000 0.50114 1.00000
  Al2 Al 0.49083 0.00000 0.00078 1.00000
  Al3 Al 0.25495 0.00000 0.25814 1.00000
  Al4 Al 0.74686 0.00000 0.75149 1.00000
  Al5 Al 0.75358 0.00000 0.24734 1.00000
  Al6 Al 0.24738 0.00000 0.74774 1.00000
  Al7 Al 0.85191 0.50000 0.85219 1.00000
  Al8 Al 0.85457 0.50000 0.14847 1.00000
  Al9 Al 0.35018 0.50000 0.64716 1.00000
  Al10 Al 0.21196 0.50000 0.49467 1.00000
  Al11 Al 0.70275 0.50000 0.00091 1.00000
  Al12 Al 0.15388 0.50000 0.14356 1.00000
  Al13 Al 0.64836 0.50000 0.63957 1.00000
  Al14 Al 0.64216 0.50000 0.35777 1.00000
  Al15 Al 0.15097 0.50000 0.85855 1.00000
  Ni1 Ni 0.00752 0.00000 0.18389 1.00000
  Ni2 Ni 0.49931 0.00000 0.67957 1.00000
  Ni3 Ni 0.77235 0.00000 0.40398 1.00000
  Ni4 Ni 0.27405 0.00000 0.90644 1.00000
  Ni5 Ni 0.21806 0.00000 0.41202 1.00000
  Ni6 Ni 0.72592 0.00000 0.91111 1.00000
  Ni7 Ni 0.50767 0.00000 0.31548 1.00000
  Ni8 Ni 0.00032 0.00000 0.81850 1.00000
  Ni9 Ni 0.27707 0.00000 0.09713 1.00000
  Ni10 Ni 0.76907 0.00000 0.59368 1.00000
  Ni11 Ni 0.72707 0.00000 0.08923 1.00000
  Ni12 Ni 0.22411 0.00000 0.58768 1.00000
  Ni13 Ni 0.79536 0.50000 0.49858 1.00000
  Ni14 Ni 0.29870 0.50000 0.00126 1.00000
  Ni15 Ni 0.35272 0.50000 0.35257 1.00000

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