Nd8(AlGe3)3

Alexandria ALEX

Alex-ID: agm008201839 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Nd8(AlGe3)3

Alex-ID

agm008201839

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

470.35

Å³

晶胞参数 a

5.8885

晶胞参数 b

5.8885

晶胞参数 c

20.5326

α 角

82.30

β 角

82.30

γ 角

41.88

组成

元素组成（原子分数）

组成信息

化学式

Nd8(AlGe3)3

8.00 · 40.0%

3.00 · 15.0%

9.00 · 45.0%

能量与稳定性

凸包上方能量

0.0252

eV/atom

形成能

-0.7286

eV/atom

校正后总能量

-105.5438

原始总能量

-105.5438

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

11.1593

总磁矩

0.0000

μB

其他信息

原型 ID

A3B8C9_3_spg12

分解产物

Nd3Ge5 NdAlGe NdGe

计算时间

2024-05-03 12:23:31.237944

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: agm008201839).

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 agm008201839
data_agm008201839
_cell_length_a     5.88849
_cell_length_b     5.88849
_cell_length_c     20.53263
_cell_angle_alpha  82.29786
_cell_angle_beta   82.29786
_cell_angle_gamma  41.87822
_cell_volume       470.34671
_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 0.54279 0.54279 0.32342 1.00000
  Nd2 Nd 0.30331 0.30331 0.07070 1.00000
  Nd3 Nd 0.01987 0.01987 0.82069 1.00000
  Nd4 Nd 0.78074 0.78074 0.57174 1.00000
  Nd5 Nd 0.21926 0.21926 0.42826 1.00000
  Nd6 Nd 0.98013 0.98013 0.17931 1.00000
  Nd7 Nd 0.69669 0.69669 0.92930 1.00000
  Nd8 Nd 0.45721 0.45721 0.67658 1.00000
  Al1 Al 0.74051 0.74051 0.74727 1.00000
  Al2 Al 0.50000 0.50000 0.50000 1.00000
  Al3 Al 0.25949 0.25949 0.25273 1.00000
  Ge1 Ge 0.83072 0.83072 0.32221 1.00000
  Ge2 Ge 0.58798 0.58798 0.07651 1.00000
  Ge3 Ge 0.30402 0.30402 0.81803 1.00000
  Ge4 Ge 0.06737 0.06737 0.57019 1.00000
  Ge5 Ge 0.93263 0.93263 0.42981 1.00000
  Ge6 Ge 0.69598 0.69598 0.18197 1.00000
  Ge7 Ge 0.41202 0.41202 0.92349 1.00000
  Ge8 Ge 0.16928 0.16928 0.67779 1.00000
  Ge9 Ge 0.00000 0.00000 0.00000 1.00000

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