Nd4GeCl6

Alexandria ALEX

Alex-ID: agm012952052 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Nd4GeCl6

Alex-ID

agm012952052

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

791.61

Å³

晶胞参数 a

4.1473

晶胞参数 b

13.4932

晶胞参数 c

14.1461

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

Nd4GeCl6

8.00 · 36.4%

2.00 · 9.1%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.2114

eV/atom

校正后总能量

-111.1108

原始总能量

-111.1108

电子结构

间接带隙

0.0000

直接带隙

0.0017

费米能级态密度

8.8331

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C6_46_spg55

分解产物

Nd4GeCl6

计算时间

2024-09-13 11:11:01.184533

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: agm012952052).

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 agm012952052
data_agm012952052
_cell_length_a     4.14725
_cell_length_b     13.49319
_cell_length_c     14.14608
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       791.60946
_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 0.12794 0.84119 1.00000
  Nd2 Nd 0.00000 0.87206 0.15881 1.00000
  Nd3 Nd 0.00000 0.62794 0.65881 1.00000
  Nd4 Nd 0.00000 0.37206 0.34119 1.00000
  Nd5 Nd 0.50000 0.11897 0.08721 1.00000
  Nd6 Nd 0.50000 0.88103 0.91279 1.00000
  Nd7 Nd 0.50000 0.61897 0.41279 1.00000
  Nd8 Nd 0.50000 0.38103 0.58721 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.00000 0.50000 0.50000 1.00000
  Cl1 Cl 0.00000 0.25906 0.67647 1.00000
  Cl2 Cl 0.00000 0.74094 0.32353 1.00000
  Cl3 Cl 0.00000 0.75906 0.82353 1.00000
  Cl4 Cl 0.00000 0.24094 0.17647 1.00000
  Cl5 Cl 0.50000 0.24847 0.91949 1.00000
  Cl6 Cl 0.50000 0.75153 0.08051 1.00000
  Cl7 Cl 0.50000 0.74847 0.58051 1.00000
  Cl8 Cl 0.50000 0.25153 0.41949 1.00000
  Cl9 Cl 0.50000 0.01741 0.75059 1.00000
  Cl10 Cl 0.50000 0.98259 0.24941 1.00000
  Cl11 Cl 0.50000 0.51741 0.74941 1.00000
  Cl12 Cl 0.50000 0.48259 0.25059 1.00000

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