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Cs4Te2Pd

Alexandria ALEX

Alex-ID: agm096167777 · 空间群: Pm (#6)

基础信息

化学式
Cs4Te2Pd
Alex-ID
agm096167777
元素数
3
位点数
7
空间群
Pm (#6)
晶系
monoclinic
体积
336.11
ų
晶胞参数 a
5.1541
Å
晶胞参数 b
5.9688
Å
晶胞参数 c
10.9596
Å
α 角
90.03
°
β 角
94.52
°
γ 角
89.98
°

组成

元素组成(原子分数)
组成信息
化学式
Cs4Te2Pd
Cs
4.00 · 57.1%
Te
2.00 · 28.6%
Pd
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.1214
eV/atom
形成能
-0.7657
eV/atom
校正后总能量
-20.2615
eV
原始总能量
-20.2615
eV

电子结构

间接带隙
0.9488
eV
直接带隙
1.1879
eV
费米能级态密度
-0.0404
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_6182_spg47

分解产物

Cs2Te Pd

计算时间

2025-04-11 11:58:20

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: agm096167777).

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 agm096167777
data_agm096167777
_cell_length_a     5.15414
_cell_length_b     5.96885
_cell_length_c     10.95957
_cell_angle_alpha  90.02647
_cell_angle_beta   94.52279
_cell_angle_gamma  89.98302
_cell_volume       336.11327
_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 0.69056 0.50003 0.14860 1.00000
  Cs2 Cs 0.81858 0.99996 0.68748 1.00000
  Cs3 Cs 0.23037 0.00026 0.37899 1.00000
  Cs4 Cs 0.30194 0.49994 0.79844 1.00000
  Te1 Te 0.11930 0.99988 0.02284 1.00000
  Te2 Te 0.73309 0.49998 0.49857 1.00000
  Pd1 Pd 0.60617 0.99994 0.96509 1.00000
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