Tb3BS2

Alexandria ALEX

Alex-ID: agm005836734 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Tb3BS2

Alex-ID

agm005836734

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

506.15

Å³

晶胞参数 a

6.7839

晶胞参数 b

6.7839

晶胞参数 c

12.2881

α 角

100.69

β 角

100.69

γ 角

109.15

组成

元素组成（原子分数）

组成信息

化学式

Tb3BS2

12.00 · 50.0%

4.00 · 16.7%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.0502

eV/atom

形成能

-1.6815

eV/atom

校正后总能量

-155.6724

原始总能量

-150.3647

电子结构

间接带隙

0.0000

直接带隙

0.0055

费米能级态密度

10.6967

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

TbB2 Tb6BS5 Tb

计算时间

2023-08-07 05:21:25.498874

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: agm005836734).

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 agm005836734
data_agm005836734
_cell_length_a     6.78395
_cell_length_b     6.78395
_cell_length_c     12.28811
_cell_angle_alpha  100.69052
_cell_angle_beta   100.69053
_cell_angle_gamma  109.14586
_cell_volume       506.14667
_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 0.16175 0.68298 0.82517 1.00000
  Tb2 Tb 0.66342 0.14219 0.82517 1.00000
  Tb3 Tb 0.08825 0.06702 0.67483 1.00000
  Tb4 Tb 0.58658 0.60781 0.67483 1.00000
  Tb5 Tb 0.02235 0.52235 0.50000 1.00000
  Tb6 Tb 0.47765 0.97765 0.50000 1.00000
  Tb7 Tb 0.39219 0.41342 0.32517 1.00000
  Tb8 Tb 0.93298 0.91175 0.32517 1.00000
  Tb9 Tb 0.85781 0.33658 0.17483 1.00000
  Tb10 Tb 0.31702 0.83825 0.17483 1.00000
  Tb11 Tb 0.22765 0.22765 1.00000 1.00000
  Tb12 Tb 0.77235 0.77235 0.00000 1.00000
  B1 B 0.91630 0.91630 0.83260 1.00000
  B2 B 0.33370 0.83370 0.66740 1.00000
  B3 B 0.16630 0.66630 0.33260 1.00000
  B4 B 0.08370 0.08370 0.16740 1.00000
  S1 S 0.99747 0.49747 0.99493 1.00000
  S2 S 0.41941 0.41941 0.83882 1.00000
  S3 S 0.83059 0.33059 0.66118 1.00000
  S4 S 0.25253 0.25253 0.50507 1.00000
  S5 S 0.74747 0.74747 0.49493 1.00000
  S6 S 0.66941 0.16941 0.33882 1.00000
  S7 S 0.58059 0.58059 0.16118 1.00000
  S8 S 0.50253 0.00253 0.00507 1.00000

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