Tb8NiBi2

Alexandria ALEX

Alex-ID: agm003530581 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Tb8NiBi2

Alex-ID

agm003530581

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

324.07

Å³

晶胞参数 a

4.6813

晶胞参数 b

7.3669

晶胞参数 c

9.7477

α 角

96.55

β 角

103.89

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Tb8NiBi2

8.00 · 72.7%

1.00 · 9.1%

2.00 · 18.2%

能量与稳定性

凸包上方能量

0.1026

eV/atom

形成能

-0.3273

eV/atom

校正后总能量

-54.2044

原始总能量

-54.2044

电子结构

间接带隙

0.0000

直接带隙

0.0239

费米能级态密度

12.1527

总磁矩

0.0024

μB

其他信息

原型 ID

AB2C8_306_spg12

分解产物

Tb3Ni Tb5Bi3 Tb

计算时间

2022-03-16 03:50:38.389489

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: agm003530581).

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

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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 agm003530581
data_agm003530581
_cell_length_a     4.68125
_cell_length_b     7.36692
_cell_length_c     9.74766
_cell_angle_alpha  96.54666
_cell_angle_beta   103.89372
_cell_angle_gamma  90.00000
_cell_volume       324.06819
_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 0.40590 0.48036 0.81180 1.00000
  Tb2 Tb 0.63680 0.04581 0.27359 1.00000
  Tb3 Tb 0.78710 0.64945 0.57420 1.00000
  Tb4 Tb 0.00122 0.22234 0.00245 1.00000
  Tb5 Tb 0.21290 0.35055 0.42580 1.00000
  Tb6 Tb 0.36320 0.95419 0.72641 1.00000
  Tb7 Tb 0.59410 0.51964 0.18820 1.00000
  Tb8 Tb 0.99878 0.77766 0.99755 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Bi1 Bi 0.81669 0.21422 0.63339 1.00000
  Bi2 Bi 0.18331 0.78578 0.36661 1.00000

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