Nd8Ni5C12

Alexandria ALEX

Alex-ID: agm008221663 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Nd8Ni5C12

Alex-ID

agm008221663

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

391.53

Å³

晶胞参数 a

14.0248

晶胞参数 b

14.0248

晶胞参数 c

7.4733

α 角

90.43

β 角

90.43

γ 角

15.45

组成

元素组成（原子分数）

组成信息

化学式

Nd8Ni5C12

8.00 · 32.0%

5.00 · 20.0%

12.00 · 48.0%

能量与稳定性

凸包上方能量

0.0179

eV/atom

形成能

-0.2190

eV/atom

校正后总能量

-183.2601

原始总能量

-183.2601

电子结构

间接带隙

0.0000

直接带隙

0.0127

费米能级态密度

12.9316

总磁矩

0.0000

μB

其他信息

原型 ID

A5B8C12_1_spg12

分解产物

Nd4C5 NdNi NdNiC2

计算时间

2024-09-13 11:12:13.217751

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: agm008221663).

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 agm008221663
data_agm008221663
_cell_length_a     14.02484
_cell_length_b     14.02484
_cell_length_c     7.47330
_cell_angle_alpha  90.42985
_cell_angle_beta   90.42985
_cell_angle_gamma  15.44764
_cell_volume       391.52655
_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 0.29450 0.29450 0.13770 1.00000
  Nd2 Nd 0.70550 0.70550 0.86230 1.00000
  Nd3 Nd 0.30145 0.30145 0.62532 1.00000
  Nd4 Nd 0.69855 0.69855 0.37468 1.00000
  Nd5 Nd 0.41414 0.41414 0.85186 1.00000
  Nd6 Nd 0.58586 0.58586 0.14814 1.00000
  Nd7 Nd 0.45612 0.45612 0.31433 1.00000
  Nd8 Nd 0.54388 0.54388 0.68567 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.10492 0.10492 0.51352 1.00000
  Ni3 Ni 0.89508 0.89508 0.48648 1.00000
  Ni4 Ni 0.12043 0.12043 0.84503 1.00000
  Ni5 Ni 0.87957 0.87957 0.15497 1.00000
  C1 C 0.02257 0.02257 0.22907 1.00000
  C2 C 0.97743 0.97743 0.77093 1.00000
  C3 C 0.04882 0.04882 0.37759 1.00000
  C4 C 0.95118 0.95118 0.62241 1.00000
  C5 C 0.16340 0.16340 0.62930 1.00000
  C6 C 0.83660 0.83660 0.37070 1.00000
  C7 C 0.21184 0.21184 0.62087 1.00000
  C8 C 0.78816 0.78816 0.37913 1.00000
  C9 C 0.15767 0.15767 0.06544 1.00000
  C10 C 0.84233 0.84233 0.93456 1.00000
  C11 C 0.20401 0.20401 0.11678 1.00000
  C12 C 0.79599 0.79599 0.88322 1.00000

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