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Cs2KPaTe4

Alexandria ALEX

Alex-ID: agm004834612 · 空间群: P2/m (#10)

基础信息

化学式
Cs2KPaTe4
Alex-ID
agm004834612
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
359.96
ų
晶胞参数 a
4.7548
Å
晶胞参数 b
9.1640
Å
晶胞参数 c
8.6403
Å
α 角
72.96
°
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
Cs2KPaTe4
Cs
2.00 · 25.0%
K
1.00 · 12.5%
Pa
1.00 · 12.5%
Te
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0257
eV/atom
形成能
-1.0299
eV/atom
校正后总能量
-33.1194
eV
原始总能量
-33.1194
eV

电子结构

间接带隙
0.6671
eV
直接带隙
0.8158
eV
费米能级态密度
-0.2460
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_343_spg10

分解产物

K3PaTe4 Cs3PaTe4

计算时间

2022-07-16 17:00:05.086741

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: agm004834612).

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 agm004834612
data_agm004834612
_cell_length_a     4.75481
_cell_length_b     9.16395
_cell_length_c     8.64027
_cell_angle_alpha  72.96474
_cell_angle_beta   89.99976
_cell_angle_gamma  89.99971
_cell_volume       359.96284
_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 0.00000 0.00000 1.00000 1.00000
  Cs2 Cs 0.50000 0.00000 0.50000 1.00000
  K1 K 0.50000 0.50000 1.00000 1.00000
  Pa1 Pa 0.00000 0.49999 0.50000 1.00000
  Te1 Te 0.00000 0.69386 0.71719 1.00000
  Te2 Te 1.00000 0.30614 0.28281 1.00000
  Te3 Te 0.50000 0.68587 0.30482 1.00000
  Te4 Te 0.50000 0.31413 0.69518 1.00000
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