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CsKTaSe4

Alexandria ALEX

Alex-ID: agm005053045 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
CsKTaSe4
Alex-ID
agm005053045
元素数
4
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
545.10
ų
晶胞参数 a
7.8653
Å
晶胞参数 b
6.4642
Å
晶胞参数 c
11.0513
Å
α 角
90.00
°
β 角
104.04
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CsKTaSe4
Cs
2.00 · 14.3%
K
2.00 · 14.3%
Ta
2.00 · 14.3%
Se
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0948
eV/atom
形成能
-0.9308
eV/atom
校正后总能量
-68.5789
eV
原始总能量
-68.5789
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0099
eV
费米能级态密度
3.3781
总磁矩
-0.0004
μB

其他信息

原型 ID

ABCD4_43_spg11

分解产物

Cs4Ta2Se11 CsTaSe3 K3TaSe4 Cs3TaSe4

计算时间

2022-07-31 22:37:12.853980

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: agm005053045).

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 agm005053045
data_agm005053045
_cell_length_a     7.86532
_cell_length_b     6.46420
_cell_length_c     11.05127
_cell_angle_alpha  90.00000
_cell_angle_beta   104.03738
_cell_angle_gamma  90.00000
_cell_volume       545.10054
_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 0.73154 0.75000 0.96140 1.00000
  Cs2 Cs 0.26846 0.25000 0.03860 1.00000
  K1 K 0.76731 0.75000 0.44708 1.00000
  K2 K 0.23269 0.25000 0.55292 1.00000
  Ta1 Ta 0.22416 0.75000 0.30777 1.00000
  Ta2 Ta 0.77584 0.25000 0.69223 1.00000
  Se1 Se 0.99641 0.52253 0.74929 1.00000
  Se2 Se 0.00359 0.02253 0.25071 1.00000
  Se3 Se 0.00359 0.47747 0.25071 1.00000
  Se4 Se 0.99641 0.97747 0.74929 1.00000
  Se5 Se 0.43385 0.75000 0.18161 1.00000
  Se6 Se 0.56615 0.25000 0.81839 1.00000
  Se7 Se 0.35762 0.75000 0.52486 1.00000
  Se8 Se 0.64238 0.25000 0.47514 1.00000
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