Nd2Mg2Al5Pd

Alexandria ALEX

Alex-ID: agm005143577 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式

Nd2Mg2Al5Pd

Alex-ID

agm005143577

元素数

位点数

空间群

P4/mbm (#127)

晶系

tetragonal

体积

423.92

Å³

晶胞参数 a

3.4804

晶胞参数 b

11.0364

晶胞参数 c

11.0364

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

Nd2Mg2Al5Pd

4.00 · 20.0%

10.00 · 50.0%

2.00 · 10.0%

能量与稳定性

凸包上方能量

0.2398

eV/atom

形成能

-0.2683

eV/atom

校正后总能量

-78.6744

原始总能量

-78.6744

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.1435

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D5_49_spg127

分解产物

Mg29Pd4 Nd2Al6Pd Mg3Pd NdAl2

计算时间

2022-07-14 22:24:45.066113

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: agm005143577).

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 agm005143577
data_agm005143577
_cell_length_a     3.48043
_cell_length_b     11.03636
_cell_length_c     11.03636
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       423.92089
_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 0.66724 0.16724 1.00000
  Nd2 Nd 0.00000 0.33276 0.83276 1.00000
  Nd3 Nd 0.00000 0.16724 0.33276 1.00000
  Nd4 Nd 0.00000 0.83276 0.66724 1.00000
  Mg1 Mg 0.00000 0.13689 0.63689 1.00000
  Mg2 Mg 0.00000 0.86311 0.36311 1.00000
  Mg3 Mg 0.00000 0.63689 0.86311 1.00000
  Mg4 Mg 0.00000 0.36311 0.13689 1.00000
  Al1 Al 0.50000 0.17242 0.05561 1.00000
  Al2 Al 0.50000 0.82758 0.94439 1.00000
  Al3 Al 0.50000 0.05561 0.82758 1.00000
  Al4 Al 0.50000 0.67242 0.44439 1.00000
  Al5 Al 0.50000 0.94439 0.17242 1.00000
  Al6 Al 0.50000 0.32758 0.55561 1.00000
  Al7 Al 0.50000 0.55561 0.67242 1.00000
  Al8 Al 0.50000 0.44439 0.32758 1.00000
  Al9 Al 0.50000 0.50000 0.00000 1.00000
  Al10 Al 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000

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