Cs2PdSe8

Alexandria ALEX

Alex-ID: agm005964643 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Cs2PdSe8

Alex-ID

agm005964643

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

403.87

Å³

晶胞参数 a

8.6885

晶胞参数 b

8.4473

晶胞参数 c

7.3689

α 角

51.95

β 角

81.56

γ 角

97.53

组成

元素组成（原子分数）

组成信息

化学式

Cs2PdSe8

2.00 · 18.2%

1.00 · 9.1%

8.00 · 72.7%

能量与稳定性

凸包上方能量

0.0296

eV/atom

形成能

-0.4806

eV/atom

校正后总能量

-40.1168

原始总能量

-40.1168

电子结构

间接带隙

1.1663

直接带隙

1.2560

费米能级态密度

-0.0025

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C8_2305_spg2

分解产物

Cs2PdSe8

计算时间

2023-09-30 05:19:45

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: agm005964643).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005964643
data_agm005964643
_cell_length_a     8.68845
_cell_length_b     8.44732
_cell_length_c     7.36891
_cell_angle_alpha  51.94742
_cell_angle_beta   81.55758
_cell_angle_gamma  97.52853
_cell_volume       403.86858
_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 0.30317 0.28608 0.43409 1.00000
  Cs2 Cs 0.69683 0.71392 0.56591 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.16851 0.75650 0.17724 1.00000
  Se2 Se 0.19468 0.26585 0.96943 1.00000
  Se3 Se 0.83149 0.24350 0.82276 1.00000
  Se4 Se 0.07997 0.55200 0.81039 1.00000
  Se5 Se 0.80532 0.73415 0.03057 1.00000
  Se6 Se 0.59956 0.06502 0.81540 1.00000
  Se7 Se 0.40044 0.93498 0.18460 1.00000
  Se8 Se 0.92003 0.44800 0.18961 1.00000

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