Tb2CeNi6(B2C)3

Alexandria ALEX

Alex-ID: agm010898673 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Tb2CeNi6(B2C)3

Alex-ID

agm010898673

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

198.13

Å³

晶胞参数 a

15.6152

晶胞参数 b

15.6152

晶胞参数 c

15.6152

α 角

166.81

β 角

166.81

γ 角

18.69

组成

元素组成（原子分数）

组成信息

化学式

Tb2CeNi6(B2C)3

2.00 · 11.1%

1.00 · 5.6%

6.00 · 33.3%

3.00 · 16.7%

能量与稳定性

凸包上方能量

0.0048

eV/atom

形成能

-0.4965

eV/atom

校正后总能量

-126.5748

原始总能量

-126.5748

电子结构

间接带隙

0.0000

直接带隙

0.0176

费米能级态密度

11.9152

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D6E6_3_spg139

分解产物

TbCe4Ni10(B2C)5 TbNi2B2C

计算时间

2024-09-14 19:22:18.426193

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: agm010898673).

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 agm010898673
data_agm010898673
_cell_length_a     15.61517
_cell_length_b     15.61517
_cell_length_c     15.61517
_cell_angle_alpha  166.81338
_cell_angle_beta   166.81338
_cell_angle_gamma  18.69033
_cell_volume       198.12595
_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
  Tb1 Tb 0.83362 0.83362 0.00000 1.00000
  Tb2 Tb 0.16638 0.16638 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.41622 0.91622 0.50000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
  Ni3 Ni 0.08378 0.58378 0.50000 1.00000
  Ni4 Ni 0.91622 0.41622 0.50000 1.00000
  Ni5 Ni 0.25000 0.75000 0.50000 1.00000
  Ni6 Ni 0.58378 0.08378 0.50000 1.00000
  B1 B 0.38108 0.38108 0.00000 1.00000
  B2 B 0.71575 0.71575 0.00000 1.00000
  B3 B 0.04889 0.04889 0.00000 1.00000
  B4 B 0.95111 0.95111 0.00000 1.00000
  B5 B 0.28425 0.28425 0.00000 1.00000
  B6 B 0.61892 0.61892 0.00000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.33264 0.33264 0.00000 1.00000
  C3 C 0.66736 0.66736 0.00000 1.00000

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