Ce2Si3Ir4Pt

Alexandria ALEX

Alex-ID: agm004514734 · 空间群: P-4m2 (#115)

Alexandria Database API

基础信息

化学式

Ce2Si3Ir4Pt

Alex-ID

agm004514734

元素数

位点数

空间群

P-4m2 (#115)

晶系

tetragonal

体积

176.95

Å³

晶胞参数 a

4.0928

晶胞参数 b

4.0928

晶胞参数 c

10.5637

α 角

90.00

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

Ce2Si3Ir4Pt

2.00 · 20.0%

3.00 · 30.0%

4.00 · 40.0%

1.00 · 10.0%

能量与稳定性

凸包上方能量

0.1135

eV/atom

形成能

-0.8952

eV/atom

校正后总能量

-78.6210

原始总能量

-78.6210

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

9.4093

总磁矩

0.3373

μB

其他信息

原型 ID

AB2C3D4_7_spg115

分解产物

Ce2Si4Ir3Pt Ce4Si9Ir13 CeSiIr2 Ce3Pt5

计算时间

2022-06-21 21:01:56.540519

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: agm004514734).

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 agm004514734
data_agm004514734
_cell_length_a     4.09280
_cell_length_b     4.09280
_cell_length_c     10.56373
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       176.95288
_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
  Ce1 Ce 0.50000 0.00000 0.25397 1.00000
  Ce2 Ce 0.00000 0.50000 0.74603 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  Si2 Si 0.50000 0.00000 0.87805 1.00000
  Si3 Si 0.00000 0.50000 0.12195 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
  Ir3 Ir 0.50000 0.00000 0.65588 1.00000
  Ir4 Ir 0.00000 0.50000 0.34412 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000

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