CsSnBiPt2

Alexandria ALEX

Alex-ID: agm004998640 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

CsSnBiPt2

Alex-ID

agm004998640

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

341.05

Å³

晶胞参数 a

4.6924

晶胞参数 b

7.3593

晶胞参数 c

10.1369

α 角

103.03

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

CsSnBiPt2

2.00 · 20.0%

4.00 · 40.0%

能量与稳定性

凸包上方能量

0.1005

eV/atom

形成能

-0.3249

eV/atom

校正后总能量

-45.0818

原始总能量

-45.0818

电子结构

间接带隙

0.0000

直接带隙

0.0240

费米能级态密度

5.4978

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD2_1748_spg11

分解产物

SnPt3 Cs2Bi2Pt SnPt

计算时间

2022-08-07 16:57:10.898806

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: agm004998640).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm004998640
data_agm004998640
_cell_length_a     4.69245
_cell_length_b     7.35929
_cell_length_c     10.13685
_cell_angle_alpha  103.02832
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       341.04587
_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 0.95204 0.22730 1.00000
  Cs2 Cs 0.75000 0.04796 0.77270 1.00000
  Sn1 Sn 0.25000 0.35240 0.04271 1.00000
  Sn2 Sn 0.75000 0.64760 0.95729 1.00000
  Bi1 Bi 0.25000 0.35550 0.56289 1.00000
  Bi2 Bi 0.75000 0.64450 0.43711 1.00000
  Pt1 Pt 0.75000 0.50935 0.67589 1.00000
  Pt2 Pt 0.25000 0.49065 0.32411 1.00000
  Pt3 Pt 0.75000 0.46118 0.16154 1.00000
  Pt4 Pt 0.25000 0.53882 0.83846 1.00000

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