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Nd3GeBrCl

Alexandria ALEX

Alex-ID: agm005031270 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
Nd3GeBrCl
Alex-ID
agm005031270
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
342.50
ų
晶胞参数 a
4.1515
Å
晶胞参数 b
8.9828
Å
晶胞参数 c
11.3986
Å
α 角
126.32
°
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
Nd3GeBrCl
Nd
6.00 · 50.0%
Ge
2.00 · 16.7%
Br
2.00 · 16.7%
Cl
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0836
eV/atom
形成能
-1.3306
eV/atom
校正后总能量
-59.6897
eV
原始总能量
-59.6897
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0052
eV
费米能级态密度
9.0118
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_375_spg11

分解产物

Nd4Ge3 Nd3GeCl3 Nd3GeBr3 Nd

计算时间

2022-07-05 14:48:08.654405

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: agm005031270).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005031270
data_agm005031270
_cell_length_a     4.15148
_cell_length_b     8.98282
_cell_length_c     11.39857
_cell_angle_alpha  126.31928
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       342.49601
_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 0.25000 0.68149 0.53350 1.00000
  Nd2 Nd 0.75000 0.95472 0.10199 1.00000
  Nd3 Nd 0.75000 0.46888 0.18391 1.00000
  Nd4 Nd 0.75000 0.31851 0.46650 1.00000
  Nd5 Nd 0.25000 0.53112 0.81609 1.00000
  Nd6 Nd 0.25000 0.04528 0.89801 1.00000
  Ge1 Ge 0.75000 0.72090 0.76013 1.00000
  Ge2 Ge 0.25000 0.27910 0.23987 1.00000
  Br1 Br 0.25000 0.72634 0.14186 1.00000
  Br2 Br 0.75000 0.27366 0.85814 1.00000
  Cl1 Cl 0.25000 0.18179 0.55193 1.00000
  Cl2 Cl 0.75000 0.81821 0.44807 1.00000
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