Cs4P2Pt5

Alexandria ALEX

Alex-ID: agm005679053 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式

Cs4P2Pt5

Alex-ID

agm005679053

元素数

位点数

空间群

P2/m (#10)

晶系

monoclinic

体积

309.75

Å³

晶胞参数 a

5.9309

晶胞参数 b

6.6801

晶胞参数 c

8.3142

α 角

109.89

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

Cs4P2Pt5

4.00 · 36.4%

2.00 · 18.2%

5.00 · 45.5%

能量与稳定性

凸包上方能量

0.2339

eV/atom

形成能

-0.1785

eV/atom

校正后总能量

-46.6492

原始总能量

-46.6492

电子结构

间接带隙

0.0000

直接带隙

0.0493

费米能级态密度

2.3467

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C5_1045_spg10

分解产物

Cs2Pt3 CsPPt

计算时间

2023-06-22 09:28:39.867176

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: agm005679053).

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 agm005679053
data_agm005679053
_cell_length_a     5.93091
_cell_length_b     6.68006
_cell_length_c     8.31425
_cell_angle_alpha  109.88877
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       309.75350
_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 0.50000 0.27459 0.56351 1.00000
  Cs2 Cs 0.50000 0.26814 0.05785 1.00000
  Cs3 Cs 0.50000 0.72541 0.43649 1.00000
  Cs4 Cs 0.50000 0.73186 0.94215 1.00000
  P1 P 0.00000 0.00458 0.77742 1.00000
  P2 P 0.00000 0.99542 0.22258 1.00000
  Pt1 Pt 0.00000 0.63418 0.16513 1.00000
  Pt2 Pt 0.00000 0.35727 0.34166 1.00000
  Pt3 Pt 0.00000 0.00000 0.50000 1.00000
  Pt4 Pt 0.00000 0.64273 0.65834 1.00000
  Pt5 Pt 0.00000 0.36582 0.83487 1.00000

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