Nd4C2I5

Alexandria ALEX

Alex-ID: agm002201892 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Nd4C2I5

Alex-ID

agm002201892

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

370.90

Å³

晶胞参数 a

4.0662

晶胞参数 b

8.7977

晶胞参数 c

11.4348

α 角

112.48

β 角

100.24

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Nd4C2I5

5.00 · 45.5%

2.00 · 18.2%

4.00 · 36.4%

能量与稳定性

凸包上方能量

0.0155

eV/atom

形成能

-1.0638

eV/atom

校正后总能量

-56.9900

原始总能量

-56.9900

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

1.1319

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C5_4_spg71

分解产物

Nd4C2I5

计算时间

2023-03-24 18:13:07.872766

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: agm002201892).

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 agm002201892
data_agm002201892
_cell_length_a     4.06618
_cell_length_b     8.79773
_cell_length_c     11.43478
_cell_angle_alpha  112.48460
_cell_angle_beta   100.24016
_cell_angle_gamma  90.00066
_cell_volume       370.90031
_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
  I1 I 0.15605 0.38251 0.31222 1.00000
  I2 I 0.15596 0.92813 0.31197 1.00000
  I3 I 0.84404 0.07187 0.68803 1.00000
  I4 I 0.84395 0.61749 0.68778 1.00000
  I5 I 0.50000 0.00000 0.00000 1.00000
  C1 C 0.53368 0.53354 0.06736 1.00000
  C2 C 0.46632 0.46646 0.93264 1.00000
  Nd1 Nd 0.00002 0.30845 0.00005 1.00000
  Nd2 Nd 0.35733 0.35792 0.71457 1.00000
  Nd3 Nd 0.99998 0.69155 0.99995 1.00000
  Nd4 Nd 0.64267 0.64208 0.28543 1.00000

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