Cs3Ce(SiO3)3

Alexandria ALEX

Alex-ID: agm020653498 · 空间群: Pmc2_1 (#26)

Alexandria Database API

基础信息

化学式

Cs3Ce(SiO3)3

Alex-ID

agm020653498

元素数

位点数

空间群

Pmc2_1 (#26)

晶系

orthorhombic

体积

624.04

Å³

晶胞参数 a

6.1873

晶胞参数 b

7.2944

晶胞参数 c

13.8270

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

Cs3Ce(SiO3)3

6.00 · 18.8%

2.00 · 6.3%

6.00 · 18.8%

18.00 · 56.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-3.0662

eV/atom

校正后总能量

-236.9103

原始总能量

-224.2691

电子结构

间接带隙

0.0673

直接带隙

0.0816

费米能级态密度

7.7426

总磁矩

1.8743

μB

其他信息

原型 ID

AB3C3D9_41_spg26

分解产物

Cs3Ce(SiO3)3

计算时间

2024-08-04 13:04:26.438681

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: agm020653498).

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 agm020653498
data_agm020653498
_cell_length_a     6.18729
_cell_length_b     7.29435
_cell_length_c     13.82699
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       624.04363
_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 0.17824 0.00000 0.67940 1.00000
  Cs2 Cs 0.66258 0.50000 0.37330 1.00000
  Cs3 Cs 0.82176 0.00000 0.17940 1.00000
  Cs4 Cs 0.76831 0.00000 0.89854 1.00000
  Cs5 Cs 0.33742 0.50000 0.87330 1.00000
  Cs6 Cs 0.23169 0.00000 0.39854 1.00000
  Ce1 Ce 0.83273 0.50000 0.03857 1.00000
  Ce2 Ce 0.16727 0.50000 0.53857 1.00000
  Si1 Si 0.67844 0.77978 0.59845 1.00000
  Si2 Si 0.16583 0.50000 0.24769 1.00000
  Si3 Si 0.32156 0.22022 0.09845 1.00000
  Si4 Si 0.83417 0.50000 0.74769 1.00000
  Si5 Si 0.32156 0.77978 0.09845 1.00000
  Si6 Si 0.67844 0.22022 0.59845 1.00000
  O1 O 0.44692 0.72983 0.54869 1.00000
  O2 O 0.44692 0.27017 0.54869 1.00000
  O3 O 0.82975 0.50000 0.86519 1.00000
  O4 O 0.89270 0.73417 0.53459 1.00000
  O5 O 0.69689 0.68379 0.70892 1.00000
  O6 O 0.32400 0.00000 0.13065 1.00000
  O7 O 0.89270 0.26583 0.53459 1.00000
  O8 O 0.55308 0.27017 0.04869 1.00000
  O9 O 0.30311 0.68379 0.20892 1.00000
  O10 O 0.69689 0.31621 0.70892 1.00000
  O11 O 0.55308 0.72983 0.04869 1.00000
  O12 O 0.10730 0.73417 0.03459 1.00000
  O13 O 0.17025 0.50000 0.36519 1.00000
  O14 O 0.07552 0.50000 0.70137 1.00000
  O15 O 0.30311 0.31621 0.20892 1.00000
  O16 O 0.10730 0.26583 0.03459 1.00000
  O17 O 0.67600 0.00000 0.63065 1.00000
  O18 O 0.92448 0.50000 0.20137 1.00000

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