Nd4Rh2Cl3

Alexandria ALEX

Alex-ID: agm005694584 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式

Nd4Rh2Cl3

Alex-ID

agm005694584

元素数

位点数

空间群

P-3m1 (#164)

晶系

trigonal

体积

256.65

Å³

晶胞参数 a

4.0490

晶胞参数 b

4.0490

晶胞参数 c

18.0766

α 角

90.05

β 角

89.95

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Nd4Rh2Cl3

4.00 · 44.4%

2.00 · 22.2%

3.00 · 33.3%

能量与稳定性

凸包上方能量

0.0322

eV/atom

形成能

-1.5296

eV/atom

校正后总能量

-51.3207

原始总能量

-51.3207

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.2255

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C4_352_spg164

分解产物

Nd5Rh4 Nd2RhCl NdCl3

计算时间

2023-06-26 21:11:02.913921

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: agm005694584).

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 agm005694584
data_agm005694584
_cell_length_a     4.04899
_cell_length_b     4.04898
_cell_length_c     18.07656
_cell_angle_alpha  90.05204
_cell_angle_beta   89.94794
_cell_angle_gamma  119.99899
_cell_volume       256.65100
_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 0.33340 0.66660 0.87495 1.00000
  Nd2 Nd 0.99940 0.00060 0.30695 1.00000
  Nd3 Nd 0.00060 0.99940 0.69305 1.00000
  Nd4 Nd 0.66660 0.33340 0.12505 1.00000
  Rh1 Rh 0.66698 0.33302 0.78947 1.00000
  Rh2 Rh 0.33302 0.66698 0.21053 1.00000
  Cl1 Cl 0.66578 0.33422 0.40478 1.00000
  Cl2 Cl 0.00000 0.00000 0.00000 1.00000
  Cl3 Cl 0.33422 0.66578 0.59522 1.00000

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