NdThNi4(B2C)2

Alexandria ALEX

Alex-ID: agm010342927 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式

NdThNi4(B2C)2

Alex-ID

agm010342927

元素数

位点数

空间群

P4/mmm (#123)

晶系

tetragonal

体积

137.39

Å³

晶胞参数 a

3.7147

晶胞参数 b

3.7147

晶胞参数 c

9.9561

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

NdThNi4(B2C)2

1.00 · 8.3%

4.00 · 33.3%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.0028

eV/atom

形成能

-0.4706

eV/atom

校正后总能量

-86.1345

原始总能量

-86.1345

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.8051

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D4E4_14_spg123

分解产物

NdTh4Ni10(B2C)5 NdNi2B2C

计算时间

2024-08-25 00:09:38.225786

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: agm010342927).

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 agm010342927
data_agm010342927
_cell_length_a     3.71474
_cell_length_b     3.71474
_cell_length_c     9.95608
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       137.38666
_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 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.25029 1.00000
  Ni2 Ni 0.50000 0.00000 0.74971 1.00000
  Ni3 Ni 0.50000 0.00000 0.25029 1.00000
  Ni4 Ni 0.00000 0.50000 0.74971 1.00000
  B1 B 0.50000 0.50000 0.34971 1.00000
  B2 B 0.00000 0.00000 0.84832 1.00000
  B3 B 0.00000 0.00000 0.15168 1.00000
  B4 B 0.50000 0.50000 0.65029 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.50000 0.50000 0.50000 1.00000

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