Nd4Ru2I5

Alexandria ALEX

Alex-ID: agm005684582 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Nd4Ru2I5

Alex-ID

agm005684582

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

384.08

Å³

晶胞参数 a

4.2895

晶胞参数 b

8.8678

晶胞参数 c

11.2345

α 角

113.25

β 角

101.01

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Nd4Ru2I5

4.00 · 36.4%

2.00 · 18.2%

5.00 · 45.5%

能量与稳定性

凸包上方能量

0.2954

eV/atom

形成能

-0.7076

eV/atom

校正后总能量

-53.1758

原始总能量

-53.1758

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.8153

总磁矩

0.0015

μB

其他信息

原型 ID

A2B4C5_4_spg71

分解产物

Nd6RuI10 Nd3RuI3 Ru

计算时间

2023-06-22 11:46:07.954637

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: agm005684582).

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 agm005684582
data_agm005684582
_cell_length_a     4.28952
_cell_length_b     8.86781
_cell_length_c     11.23453
_cell_angle_alpha  113.24523
_cell_angle_beta   101.01066
_cell_angle_gamma  89.99999
_cell_volume       384.07988
_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 0.67881 0.67881 0.35763 1.00000
  Nd2 Nd 0.00000 0.29476 1.00000 1.00000
  Nd3 Nd 0.32119 0.32119 0.64237 1.00000
  Nd4 Nd 1.00000 0.70524 0.00000 1.00000
  Ru1 Ru 0.55922 0.55921 0.11842 1.00000
  Ru2 Ru 0.44078 0.44079 0.88158 1.00000
  I1 I 0.16760 0.39145 0.33521 1.00000
  I2 I 0.83240 0.60855 0.66479 1.00000
  I3 I 0.16760 0.94376 0.33521 1.00000
  I4 I 0.50000 0.00000 0.00000 1.00000
  I5 I 0.83240 0.05624 0.66479 1.00000

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