Tb8Si4Pb

Alexandria ALEX

Alex-ID: agm097921629 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式

Tb8Si4Pb

Alex-ID

agm097921629

元素数

位点数

空间群

Amm2 (#38)

晶系

orthorhombic

体积

328.04

Å³

晶胞参数 a

4.2623

晶胞参数 b

9.1182

晶胞参数 c

9.1169

α 角

67.80

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

Tb8Si4Pb

8.00 · 61.5%

4.00 · 30.8%

1.00 · 7.7%

能量与稳定性

凸包上方能量

0.1479

eV/atom

形成能

-0.5095

eV/atom

校正后总能量

-69.0823

原始总能量

-69.0823

电子结构

间接带隙

0.0000

直接带隙

0.0095

费米能级态密度

14.3256

总磁矩

-0.0001

μB

其他信息

原型 ID

AB4C8_1167_spg6

分解产物

Tb5Si3 Tb5Pb3 TbSi

计算时间

2025-06-18 21:01:11

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: agm097921629).

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 agm097921629
data_agm097921629
_cell_length_a     4.26226
_cell_length_b     9.11817
_cell_length_c     9.11686
_cell_angle_alpha  67.79662
_cell_angle_beta   89.99690
_cell_angle_gamma  90.00153
_cell_volume       328.04428
_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 0.23066 0.31121 0.07719 1.00000
  Tb2 Tb 0.23071 0.70300 0.15617 1.00000
  Tb3 Tb 0.73074 0.69829 0.45947 1.00000
  Tb4 Tb 0.23079 0.07936 0.77951 1.00000
  Tb5 Tb 0.23091 0.00015 0.38804 1.00000
  Tb6 Tb 0.73076 0.32141 0.39858 1.00000
  Tb7 Tb 0.73071 0.38254 0.77527 1.00000
  Tb8 Tb 0.23075 0.69385 0.77095 1.00000
  Si1 Si 0.73074 0.83203 0.90885 1.00000
  Si2 Si 0.73071 0.54251 0.03212 1.00000
  Si3 Si 0.23074 0.45620 0.53323 1.00000
  Si4 Si 0.73086 0.95486 0.61933 1.00000
  Pb1 Pb 0.73093 0.02458 0.10130 1.00000

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