Ca4Ce(SiRu)10

Alexandria ALEX

Alex-ID: agm021133892 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Ca4Ce(SiRu)10

Alex-ID

agm021133892

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

429.40

Å³

晶胞参数 a

24.3211

晶胞参数 b

24.3211

晶胞参数 c

24.3211

α 角

170.05

β 角

170.05

γ 角

14.09

组成

元素组成（原子分数）

组成信息

化学式

Ca4Ce(SiRu)10

4.00 · 16.0%

1.00 · 4.0%

10.00 · 40.0%

能量与稳定性

凸包上方能量

0.0017

eV/atom

形成能

-0.7643

eV/atom

校正后总能量

-180.0392

原始总能量

-180.0392

电子结构

间接带隙

0.0000

直接带隙

0.0031

费米能级态密度

12.7458

总磁矩

0.6397

μB

其他信息

原型 ID

AB4C10D10_0_spg139

分解产物

Ca(SiRu)2 Ce(SiRu)2

计算时间

2025-01-01 16:23:41.742906

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: agm021133892).

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 agm021133892
data_agm021133892
_cell_length_a     24.32108
_cell_length_b     24.32108
_cell_length_c     24.32108
_cell_angle_alpha  170.05127
_cell_angle_beta   170.05127
_cell_angle_gamma  14.08742
_cell_volume       429.39550
_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
  Ca1 Ca 0.60038 0.60038 0.00000 1.00000
  Ca2 Ca 0.20018 0.20018 0.00000 1.00000
  Ca3 Ca 0.79982 0.79982 0.00000 1.00000
  Ca4 Ca 0.39962 0.39962 0.00000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.52656 0.52656 0.00000 1.00000
  Si2 Si 0.12734 0.12734 0.00000 1.00000
  Si3 Si 0.72710 0.72710 0.00000 1.00000
  Si4 Si 0.32696 0.32696 0.00000 1.00000
  Si5 Si 0.92699 0.92699 0.00000 1.00000
  Si6 Si 0.07301 0.07301 0.00000 1.00000
  Si7 Si 0.67304 0.67304 0.00000 1.00000
  Si8 Si 0.27290 0.27290 0.00000 1.00000
  Si9 Si 0.87266 0.87266 0.00000 1.00000
  Si10 Si 0.47344 0.47344 0.00000 1.00000
  Ru1 Ru 0.54951 0.04951 0.50000 1.00000
  Ru2 Ru 0.15007 0.65007 0.50000 1.00000
  Ru3 Ru 0.75000 0.25000 0.50000 1.00000
  Ru4 Ru 0.34993 0.84993 0.50000 1.00000
  Ru5 Ru 0.95049 0.45049 0.50000 1.00000
  Ru6 Ru 0.04951 0.54951 0.50000 1.00000
  Ru7 Ru 0.65007 0.15007 0.50000 1.00000
  Ru8 Ru 0.25000 0.75000 0.50000 1.00000
  Ru9 Ru 0.84993 0.34993 0.50000 1.00000
  Ru10 Ru 0.45049 0.95049 0.50000 1.00000

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