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Cs4Ta3Se10

Alexandria ALEX

Alex-ID: agm008317289 · 空间群: C2 (#5)

基础信息

化学式
Cs4Ta3Se10
Alex-ID
agm008317289
元素数
3
位点数
17
空间群
C2 (#5)
晶系
monoclinic
体积
544.74
ų
晶胞参数 a
5.3522
Å
晶胞参数 b
5.3522
Å
晶胞参数 c
19.4600
Å
α 角
81.34
°
β 角
81.34
°
γ 角
89.59
°

组成

元素组成(原子分数)
组成信息
化学式
Cs4Ta3Se10
Cs
4.00 · 23.5%
Ta
3.00 · 17.6%
Se
10.00 · 58.8%

能量与稳定性

凸包上方能量
0.1724
eV/atom
形成能
-0.8476
eV/atom
校正后总能量
-88.2983
eV
原始总能量
-88.2983
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
6.5122
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C10_3_spg139

分解产物

CsTaSe3 Cs3TaSe4 Cs4Ta2Se11

计算时间

2024-05-15 14:21:06.553171

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: agm008317289).

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 agm008317289
data_agm008317289
_cell_length_a     5.35219
_cell_length_b     5.35219
_cell_length_c     19.46002
_cell_angle_alpha  81.33788
_cell_angle_beta   81.33788
_cell_angle_gamma  89.58690
_cell_volume       544.73783
_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
  Cs1 Cs 0.56824 0.56912 0.86758 1.00000
  Cs2 Cs 0.43088 0.43176 0.13242 1.00000
  Cs3 Cs 0.29609 0.30302 0.40230 1.00000
  Cs4 Cs 0.69698 0.70391 0.59770 1.00000
  Ta1 Ta 0.07904 0.08586 0.72695 1.00000
  Ta2 Ta 0.91414 0.92096 0.27305 1.00000
  Ta3 Ta 0.05846 0.94154 0.00000 1.00000
  Se1 Se 0.62587 0.13938 0.73789 1.00000
  Se2 Se 0.06379 0.08823 0.86926 1.00000
  Se3 Se 0.13346 0.63450 0.73806 1.00000
  Se4 Se 0.36550 0.86654 0.26194 1.00000
  Se5 Se 0.86062 0.37413 0.26211 1.00000
  Se6 Se 0.91177 0.93621 0.13074 1.00000
  Se7 Se 0.20475 0.21281 0.60124 1.00000
  Se8 Se 0.78719 0.79525 0.39876 1.00000
  Se9 Se 0.50366 0.00054 0.00069 1.00000
  Se10 Se 0.99946 0.49634 0.99931 1.00000
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