Tb3YSe4

Alexandria ALEX

Alex-ID: agm048801415 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Tb3YSe4

Alex-ID

agm048801415

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

387.62

Å³

晶胞参数 a

7.0837

晶胞参数 b

7.0837

晶胞参数 c

11.5991

α 角

65.95

β 角

114.05

γ 角

131.91

组成

元素组成（原子分数）

组成信息

化学式

Tb3YSe4

6.00 · 37.5%

2.00 · 12.5%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.0049

eV/atom

形成能

-1.7715

eV/atom

校正后总能量

-96.9895

原始总能量

-96.9895

电子结构

间接带隙

0.0000

直接带隙

0.0112

费米能级态密度

6.2617

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4_158_spg2

分解产物

TbY4Se5 Tb4YSe5

计算时间

2025-02-03 03:40:46

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: agm048801415).

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 agm048801415
data_agm048801415
_cell_length_a     7.08368
_cell_length_b     7.08368
_cell_length_c     11.59911
_cell_angle_alpha  65.95193
_cell_angle_beta   114.04807
_cell_angle_gamma  131.91199
_cell_volume       387.61640
_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 0.87502 0.12498 0.81253 1.00000
  Tb2 Tb 0.62524 0.37476 0.43751 1.00000
  Tb3 Tb 0.37476 0.62524 0.56249 1.00000
  Tb4 Tb 0.12498 0.87502 0.18747 1.00000
  Tb5 Tb 0.37515 0.62485 0.06248 1.00000
  Tb6 Tb 0.62485 0.37515 0.93752 1.00000
  Y1 Y 0.12514 0.87486 0.68769 1.00000
  Y2 Y 0.87486 0.12514 0.31231 1.00000
  Se1 Se 0.62493 0.37507 0.68745 1.00000
  Se2 Se 0.37465 0.62535 0.81231 1.00000
  Se3 Se 0.12453 0.87547 0.43763 1.00000
  Se4 Se 0.87547 0.12453 0.56237 1.00000
  Se5 Se 0.62535 0.37465 0.18769 1.00000
  Se6 Se 0.37507 0.62493 0.31255 1.00000
  Se7 Se 0.87497 0.12503 0.06274 1.00000
  Se8 Se 0.12503 0.87497 0.93726 1.00000

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