Tb6Al3Se14

Alexandria ALEX

Alex-ID: agm008448488 · 空间群: P3 (#143)

Alexandria Database API

基础信息

化学式

Tb6Al3Se14

Alex-ID

agm008448488

元素数

位点数

空间群

P3 (#143)

晶系

trigonal

体积

567.61

Å³

晶胞参数 a

10.0648

晶胞参数 b

10.0648

晶胞参数 c

6.4701

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Tb6Al3Se14

6.00 · 26.1%

3.00 · 13.0%

14.00 · 60.9%

能量与稳定性

凸包上方能量

0.0383

eV/atom

形成能

-1.4716

eV/atom

校正后总能量

-121.7456

原始总能量

-121.7456

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

9.3215

总磁矩

0.0001

μB

其他信息

原型 ID

A3B6C14_1_spg143

分解产物

Tb8Se15 Tb2Se3 Al2Se3

计算时间

2025-01-20 10:37:50

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: agm008448488).

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 agm008448488
data_agm008448488
_cell_length_a     10.06481
_cell_length_b     10.06481
_cell_length_c     6.47010
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       567.61365
_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 0.48905 0.44642 0.26690 1.00000
  Tb2 Tb 0.55358 0.04263 0.26690 1.00000
  Tb3 Tb 0.95737 0.51095 0.26690 1.00000
  Tb4 Tb 0.17706 0.88066 0.77257 1.00000
  Tb5 Tb 0.11934 0.29640 0.77257 1.00000
  Tb6 Tb 0.70360 0.82294 0.77257 1.00000
  Al1 Al 0.66667 0.33333 0.84489 1.00000
  Al2 Al 0.00000 0.00000 0.35081 1.00000
  Al3 Al 0.33333 0.66667 0.44352 1.00000
  Se1 Se 0.76728 0.58178 0.99897 1.00000
  Se2 Se 0.41822 0.18551 0.99897 1.00000
  Se3 Se 0.81449 0.23272 0.99897 1.00000
  Se4 Se 0.89637 0.75250 0.50616 1.00000
  Se5 Se 0.24750 0.14387 0.50616 1.00000
  Se6 Se 0.85613 0.10363 0.50616 1.00000
  Se7 Se 0.66667 0.33333 0.47671 1.00000
  Se8 Se 0.00000 0.00000 0.98117 1.00000
  Se9 Se 0.43867 0.53192 0.66909 1.00000
  Se10 Se 0.46808 0.90675 0.66909 1.00000
  Se11 Se 0.09325 0.56133 0.66909 1.00000
  Se12 Se 0.22862 0.80625 0.20047 1.00000
  Se13 Se 0.19375 0.42237 0.20047 1.00000
  Se14 Se 0.57763 0.77138 0.20047 1.00000

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