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Nd3As2Cl

Alexandria ALEX

Alex-ID: agm005653371 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Nd3As2Cl
Alex-ID
agm005653371
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
327.49
ų
晶胞参数 a
4.3023
Å
晶胞参数 b
7.3133
Å
晶胞参数 c
10.8900
Å
α 角
90.00
°
β 角
90.00
°
γ 角
107.11
°

组成

元素组成（原子分数）
组成信息
化学式
Nd3As2Cl
Nd
6.00 · 50.0%
As
4.00 · 33.3%
Cl
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2642
eV/atom
形成能
-1.4105
eV/atom
校正后总能量
-66.6655
eV
原始总能量
-66.6655
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0026
eV
费米能级态密度
8.4475
总磁矩
1.2677
μB

其他信息

原型 ID

AB2C3_39_spg63

分解产物

Nd6As5Cl Nd2AsCl2 Nd

计算时间

2023-08-17 07:31:12.868435

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: agm005653371).

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 agm005653371
data_agm005653371
_cell_length_a     4.30234
_cell_length_b     7.31332
_cell_length_c     10.89002
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.10621
_cell_volume       327.48971
_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 0.64877 0.29754 0.94424 1.00000
  Nd2 Nd 0.90066 0.80132 0.75000 1.00000
  Nd3 Nd 0.64877 0.29754 0.55576 1.00000
  Nd4 Nd 0.09934 0.19868 0.25000 1.00000
  Nd5 Nd 0.35123 0.70246 0.05576 1.00000
  Nd6 Nd 0.35123 0.70246 0.44424 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.00000 0.00000 0.50000 1.00000
  As3 As 0.74789 0.49577 0.25000 1.00000
  As4 As 0.25211 0.50423 0.75000 1.00000
  Cl1 Cl 0.47241 0.94483 0.25000 1.00000
  Cl2 Cl 0.52759 0.05517 0.75000 1.00000
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