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Ca5TbSe6

Alexandria ALEX

Alex-ID: agm036660377 · 空间群: C2/m (#12)

基础信息

化学式
Ca5TbSe6
Alex-ID
agm036660377
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
311.54
ų
晶胞参数 a
9.3615
Å
晶胞参数 b
9.3615
Å
晶胞参数 c
8.3950
Å
α 角
77.04
°
β 角
102.96
°
γ 角
154.21
°

组成

元素组成(原子分数)
组成信息
化学式
Ca5TbSe6
Ca
5.00 · 41.7%
Tb
1.00 · 8.3%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0137
eV/atom
形成能
-1.9711
eV/atom
校正后总能量
-59.2391
eV
原始总能量
-59.2391
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.5841
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

CaTb3Se4 CaSe

计算时间

2025-03-10 16:12:29

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: agm036660377).

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 agm036660377
data_agm036660377
_cell_length_a     9.36152
_cell_length_b     9.36152
_cell_length_c     8.39505
_cell_angle_alpha  77.04372
_cell_angle_beta   102.95628
_cell_angle_gamma  154.20762
_cell_volume       311.53964
_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
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.16714 0.83286 0.33230 1.00000
  Ca3 Ca 0.83286 0.16714 0.66770 1.00000
  Ca4 Ca 0.16702 0.83298 0.83468 1.00000
  Ca5 Ca 0.83298 0.16702 0.16532 1.00000
  Tb1 Tb 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.66427 0.33573 0.58175 1.00000
  Se2 Se 0.33375 0.66625 0.91653 1.00000
  Se3 Se 0.33573 0.66427 0.41825 1.00000
  Se4 Se 0.00010 0.99990 0.25480 1.00000
  Se5 Se 0.99990 0.00010 0.74520 1.00000
  Se6 Se 0.66625 0.33375 0.08347 1.00000
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