Nd(Al3Cu2)2

Alexandria ALEX

Alex-ID: agm003661902 · 空间群: P-6m2 (#187)

Alexandria Database API

基础信息

化学式

Nd(Al3Cu2)2

Alex-ID

agm003661902

元素数

位点数

空间群

P-6m2 (#187)

晶系

hexagonal

体积

175.64

Å³

晶胞参数 a

4.0358

晶胞参数 b

7.0890

晶胞参数 c

7.0890

α 角

120.00

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

Nd(Al3Cu2)2

1.00 · 9.1%

6.00 · 54.5%

4.00 · 36.4%

能量与稳定性

凸包上方能量

0.0245

eV/atom

形成能

-0.3092

eV/atom

校正后总能量

-47.2871

原始总能量

-47.2871

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.0527

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C6_3_spg187

分解产物

NdAl7Cu5 NdAl3Cu

计算时间

2022-04-08 10:14:39.603504

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: agm003661902).

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 agm003661902
data_agm003661902
_cell_length_a     4.03577
_cell_length_b     7.08904
_cell_length_c     7.08904
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.64351
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.53419 0.06838 1.00000
  Al2 Al 0.50000 0.59701 0.79851 1.00000
  Al3 Al 0.00000 0.53419 0.46581 1.00000
  Al4 Al 0.00000 0.93162 0.46581 1.00000
  Al5 Al 0.50000 0.20149 0.79851 1.00000
  Al6 Al 0.50000 0.20149 0.40299 1.00000
  Cu1 Cu 0.50000 0.79170 0.58339 1.00000
  Cu2 Cu 0.50000 0.41661 0.20830 1.00000
  Cu3 Cu 0.50000 0.79170 0.20830 1.00000
  Cu4 Cu 0.00000 0.33333 0.66667 1.00000

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