Rb4Ce3(SiO4)4

Alexandria ALEX

Alex-ID: agm010896809 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Rb4Ce3(SiO4)4

Alex-ID

agm010896809

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

457.31

Å³

晶胞参数 a

6.9894

晶胞参数 b

7.0600

晶胞参数 c

10.2063

α 角

89.45

β 角

102.13

γ 角

111.36

组成

元素组成（原子分数）

组成信息

化学式

Rb4Ce3(SiO4)4

4.00 · 14.8%

3.00 · 11.1%

4.00 · 14.8%

16.00 · 59.3%

能量与稳定性

凸包上方能量

0.0296

eV/atom

形成能

-3.2304

eV/atom

校正后总能量

-209.9173

原始总能量

-198.6807

电子结构

间接带隙

1.8109

直接带隙

1.8139

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C4D16_3_spg2

分解产物

Rb2CeSi2O7 CeO2

计算时间

2024-12-28 14:33:30

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: agm010896809).

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 agm010896809
data_agm010896809
_cell_length_a     6.98939
_cell_length_b     7.06002
_cell_length_c     10.20627
_cell_angle_alpha  89.45135
_cell_angle_beta   102.13289
_cell_angle_gamma  111.36234
_cell_volume       457.30923
_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
  Rb1 Rb 0.94558 0.24111 0.39346 1.00000
  Rb2 Rb 0.05442 0.75889 0.60654 1.00000
  Rb3 Rb 0.82822 0.16331 0.03402 1.00000
  Rb4 Rb 0.17178 0.83669 0.96598 1.00000
  Ce1 Ce 0.52556 0.30460 0.64169 1.00000
  Ce2 Ce 0.47444 0.69540 0.35831 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.97565 0.76364 0.26188 1.00000
  Si2 Si 0.02435 0.23636 0.73812 1.00000
  Si3 Si 0.38262 0.15490 0.27722 1.00000
  Si4 Si 0.61738 0.84510 0.72278 1.00000
  O1 O 0.84796 0.64757 0.11456 1.00000
  O2 O 0.15204 0.35243 0.88544 1.00000
  O3 O 0.81730 0.78476 0.35482 1.00000
  O4 O 0.18270 0.21524 0.64518 1.00000
  O5 O 0.13315 0.65683 0.34599 1.00000
  O6 O 0.86685 0.34317 0.65401 1.00000
  O7 O 0.12505 0.00532 0.23653 1.00000
  O8 O 0.87495 0.99468 0.76347 1.00000
  O9 O 0.41170 0.33994 0.38809 1.00000
  O10 O 0.58830 0.66006 0.61191 1.00000
  O11 O 0.51774 0.02153 0.35043 1.00000
  O12 O 0.48226 0.97847 0.64957 1.00000
  O13 O 0.45327 0.23411 0.13786 1.00000
  O14 O 0.54673 0.76589 0.86214 1.00000
  O15 O 0.59187 0.34942 0.85145 1.00000
  O16 O 0.40813 0.65058 0.14855 1.00000

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