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Tb3CuSe2

Alexandria ALEX

Alex-ID: agm005756494 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Tb3CuSe2
Alex-ID
agm005756494
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
290.10
ų
晶胞参数 a
7.0065
Å
晶胞参数 b
7.0065
Å
晶胞参数 c
7.2324
Å
α 角
99.32
°
β 角
99.32
°
γ 角
120.23
°

组成

元素组成（原子分数）
组成信息
化学式
Tb3CuSe2
Tb
6.00 · 50.0%
Cu
2.00 · 16.7%
Se
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0454
eV/atom
形成能
-1.2276
eV/atom
校正后总能量
-64.8070
eV
原始总能量
-64.8070
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0061
eV
费米能级态密度
7.1689
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_23_spg12

分解产物

Tb6CuSe5 TbCu

计算时间

2023-08-17 16:14:53.188594

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: agm005756494).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005756494
data_agm005756494
_cell_length_a     7.00648
_cell_length_b     7.00648
_cell_length_c     7.23239
_cell_angle_alpha  99.32187
_cell_angle_beta   99.32183
_cell_angle_gamma  120.23049
_cell_volume       290.09772
_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 0.59013 0.92346 0.75641 1.00000
  Tb2 Tb 0.07654 0.40987 0.24359 1.00000
  Tb3 Tb 0.91381 0.58475 0.75634 1.00000
  Tb4 Tb 0.25142 0.24714 0.75634 1.00000
  Tb5 Tb 0.41525 0.08619 0.24366 1.00000
  Tb6 Tb 0.75286 0.74858 0.24366 1.00000
  Cu1 Cu 0.00099 0.99901 1.00000 1.00000
  Cu2 Cu 0.66568 0.33432 0.00000 1.00000
  Se1 Se 0.83334 0.16666 0.50000 1.00000
  Se2 Se 0.33333 0.66666 0.00000 1.00000
  Se3 Se 0.17112 0.82888 0.50000 1.00000
  Se4 Se 0.49555 0.50445 0.50000 1.00000
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