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NdCl2F

Alexandria ALEX

Alex-ID: agm003635752 · 空间群: Fmmm (#69)

基础信息

化学式
NdCl2F
Alex-ID
agm003635752
元素数
3
位点数
8
空间群
Fmmm (#69)
晶系
orthorhombic
体积
170.72
ų
晶胞参数 a
6.3154
Å
晶胞参数 b
6.3154
Å
晶胞参数 c
6.0292
Å
α 角
117.90
°
β 角
117.90
°
γ 角
96.11
°

组成

元素组成(原子分数)
组成信息
化学式
NdCl2F
Nd
2.00 · 25.0%
Cl
4.00 · 50.0%
F
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.2906
eV/atom
形成能
-3.0141
eV/atom
校正后总能量
-41.5139
eV
原始总能量
-41.5139
eV

电子结构

间接带隙
2.1656
eV
直接带隙
2.1656
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_7825_spg69

分解产物

NdCl3 NdF3

计算时间

2022-04-14 10:18:19.347790

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: agm003635752).

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 agm003635752
data_agm003635752
_cell_length_a     6.31544
_cell_length_b     6.31544
_cell_length_c     6.02918
_cell_angle_alpha  117.90294
_cell_angle_beta   117.90294
_cell_angle_gamma  96.11212
_cell_volume       170.72301
_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 0.78601 0.78601 0.57201 1.00000
  Nd2 Nd 0.21399 0.21399 0.42799 1.00000
  Cl1 Cl 0.31770 0.31770 1.00000 1.00000
  Cl2 Cl 0.75000 0.25000 0.50000 1.00000
  Cl3 Cl 0.68230 0.68230 0.00000 1.00000
  Cl4 Cl 0.25000 0.75000 0.50000 1.00000
  F1 F 0.85960 0.14040 0.00000 1.00000
  F2 F 0.14040 0.85960 0.00000 1.00000
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