Tb6SmSc4

Alexandria ALEX

Alex-ID: agm003663377 · 空间群: I-42m (#121)

Alexandria Database API

基础信息

化学式

Tb6SmSc4

Alex-ID

agm003663377

元素数

位点数

空间群

I-42m (#121)

晶系

tetragonal

体积

335.29

Å³

晶胞参数 a

6.8318

晶胞参数 b

6.8318

晶胞参数 c

8.6569

α 角

113.24

β 角

113.24

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Tb6SmSc4

6.00 · 54.5%

1.00 · 9.1%

4.00 · 36.4%

能量与稳定性

凸包上方能量

0.3397

eV/atom

形成能

0.3381

eV/atom

校正后总能量

-54.1245

原始总能量

-54.1244

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

14.9883

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C6_181_spg121

分解产物

Tb5Sm Tb Sc

计算时间

2022-04-08 13:11:39.693726

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: agm003663377).

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 agm003663377
data_agm003663377
_cell_length_a     6.83184
_cell_length_b     6.83184
_cell_length_c     8.65694
_cell_angle_alpha  113.24024
_cell_angle_beta   113.24024
_cell_angle_gamma  90.00000
_cell_volume       335.29276
_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 0.89687 0.48090 0.37776 1.00000
  Tb2 Tb 0.48090 0.89687 0.37776 1.00000
  Tb3 Tb 0.51910 0.51910 0.62224 1.00000
  Tb4 Tb 0.00000 0.50000 0.00000 1.00000
  Tb5 Tb 0.10313 0.10313 0.62224 1.00000
  Tb6 Tb 0.50000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.06018 0.75610 0.81627 1.00000
  Sc2 Sc 0.93982 0.93982 0.18373 1.00000
  Sc3 Sc 0.75610 0.06018 0.81627 1.00000
  Sc4 Sc 0.24390 0.24390 0.18373 1.00000

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