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Cs2TaTe4

Alexandria ALEX

Alex-ID: agm005990785 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
Cs2TaTe4
Alex-ID
agm005990785
元素数
3
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
634.59
ų
晶胞参数 a
7.7669
Å
晶胞参数 b
9.6639
Å
晶胞参数 c
9.2858
Å
α 角
114.43
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Cs2TaTe4
Cs
4.00 · 28.6%
Ta
2.00 · 14.3%
Te
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1489
eV/atom
形成能
-0.5775
eV/atom
校正后总能量
-60.3490
eV
原始总能量
-60.3490
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
10.7611
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_3499_spg11

分解产物

TaTe4 Cs3TaTe4

计算时间

2023-10-19 22:56:20

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: agm005990785).

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 agm005990785
data_agm005990785
_cell_length_a     7.76693
_cell_length_b     9.66394
_cell_length_c     9.28580
_cell_angle_alpha  114.42926
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       634.58517
_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 0.25000 0.30569 0.11574 1.00000
  Cs2 Cs 0.75000 0.69431 0.88426 1.00000
  Cs3 Cs 0.75000 0.06836 0.67336 1.00000
  Cs4 Cs 0.25000 0.93164 0.32664 1.00000
  Ta1 Ta 0.25000 0.59996 0.63658 1.00000
  Ta2 Ta 0.75000 0.40004 0.36342 1.00000
  Te1 Te 0.48318 0.34536 0.54227 1.00000
  Te2 Te 0.25000 0.58579 0.91597 1.00000
  Te3 Te 0.75000 0.41421 0.08403 1.00000
  Te4 Te 0.01682 0.34536 0.54227 1.00000
  Te5 Te 0.75000 0.09077 0.24468 1.00000
  Te6 Te 0.98318 0.65464 0.45773 1.00000
  Te7 Te 0.51682 0.65464 0.45773 1.00000
  Te8 Te 0.25000 0.90923 0.75532 1.00000
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