Nd3(Al3Au2)2

Alexandria ALEX

Alex-ID: agm008299513 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

Nd3(Al3Au2)2

Alex-ID

agm008299513

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

1,093.52

Å³

晶胞参数 a

4.4209

晶胞参数 b

13.8886

晶胞参数 c

17.8097

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

Nd3(Al3Au2)2

12.00 · 23.1%

24.00 · 46.2%

16.00 · 30.8%

能量与稳定性

凸包上方能量

0.0082

eV/atom

形成能

-0.6979

eV/atom

校正后总能量

-235.8922

原始总能量

-235.8922

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

26.9010

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C6_15_spg62

分解产物

Nd2Al5Au3 NdAlAu

计算时间

2024-09-25 13:48:32.403225

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: agm008299513).

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 agm008299513
data_agm008299513
_cell_length_a     4.42092
_cell_length_b     13.88862
_cell_length_c     17.80966
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1093.52250
_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 0.75000 0.42239 0.35083 1.00000
  Nd2 Nd 0.75000 0.92239 0.14917 1.00000
  Nd3 Nd 0.25000 0.57761 0.64917 1.00000
  Nd4 Nd 0.25000 0.07761 0.85083 1.00000
  Nd5 Nd 0.75000 0.19740 0.52954 1.00000
  Nd6 Nd 0.75000 0.69740 0.97046 1.00000
  Nd7 Nd 0.25000 0.80260 0.47046 1.00000
  Nd8 Nd 0.25000 0.30260 0.02954 1.00000
  Nd9 Nd 0.75000 0.13395 0.30662 1.00000
  Nd10 Nd 0.75000 0.63395 0.19338 1.00000
  Nd11 Nd 0.25000 0.86605 0.69338 1.00000
  Nd12 Nd 0.25000 0.36605 0.80662 1.00000
  Al1 Al 0.75000 0.47448 0.06679 1.00000
  Al2 Al 0.75000 0.97448 0.43321 1.00000
  Al3 Al 0.25000 0.52552 0.93321 1.00000
  Al4 Al 0.25000 0.02552 0.56679 1.00000
  Al5 Al 0.75000 0.44433 0.54488 1.00000
  Al6 Al 0.75000 0.94433 0.95512 1.00000
  Al7 Al 0.25000 0.55567 0.45512 1.00000
  Al8 Al 0.25000 0.05567 0.04488 1.00000
  Al9 Al 0.75000 0.24595 0.88956 1.00000
  Al10 Al 0.75000 0.74595 0.61044 1.00000
  Al11 Al 0.25000 0.75405 0.11044 1.00000
  Al12 Al 0.25000 0.25405 0.38956 1.00000
  Al13 Al 0.75000 0.22669 0.73472 1.00000
  Al14 Al 0.75000 0.72669 0.76528 1.00000
  Al15 Al 0.25000 0.77331 0.26528 1.00000
  Al16 Al 0.25000 0.27331 0.23472 1.00000
  Al17 Al 0.75000 0.16897 0.13176 1.00000
  Al18 Al 0.75000 0.66897 0.36824 1.00000
  Al19 Al 0.25000 0.83103 0.86824 1.00000
  Al20 Al 0.25000 0.33103 0.63176 1.00000
  Al21 Al 0.75000 0.03897 0.69414 1.00000
  Al22 Al 0.75000 0.53897 0.80586 1.00000
  Al23 Al 0.25000 0.96103 0.30586 1.00000
  Al24 Al 0.25000 0.46103 0.19414 1.00000
  Au1 Au 0.75000 0.42649 0.92745 1.00000
  Au2 Au 0.75000 0.92649 0.57255 1.00000
  Au3 Au 0.25000 0.57351 0.07255 1.00000
  Au4 Au 0.25000 0.07351 0.42745 1.00000
  Au5 Au 0.75000 0.41280 0.68772 1.00000
  Au6 Au 0.75000 0.91280 0.81228 1.00000
  Au7 Au 0.25000 0.58720 0.31228 1.00000
  Au8 Au 0.25000 0.08720 0.18772 1.00000
  Au9 Au 0.75000 0.34979 0.17609 1.00000
  Au10 Au 0.75000 0.84979 0.32391 1.00000
  Au11 Au 0.25000 0.65021 0.82391 1.00000
  Au12 Au 0.25000 0.15021 0.67609 1.00000
  Au13 Au 0.75000 0.12388 0.99175 1.00000
  Au14 Au 0.75000 0.62388 0.50825 1.00000
  Au15 Au 0.25000 0.87612 0.00825 1.00000
  Au16 Au 0.25000 0.37612 0.49175 1.00000

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