K2Sr4U(SiO4)4

Alexandria ALEX

Alex-ID: agm010898503 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

K2Sr4U(SiO4)4

Alex-ID

agm010898503

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

443.05

Å³

晶胞参数 a

6.9874

晶胞参数 b

7.0008

晶胞参数 c

10.0328

α 角

99.55

β 角

92.59

γ 角

112.76

组成

元素组成（原子分数）

组成信息

化学式

K2Sr4U(SiO4)4

2.00 · 7.4%

4.00 · 14.8%

1.00 · 3.7%

4.00 · 14.8%

16.00 · 59.3%

能量与稳定性

凸包上方能量

0.0057

eV/atom

形成能

-3.3410

eV/atom

校正后总能量

-211.4800

原始总能量

-200.2433

电子结构

间接带隙

1.9685

直接带隙

1.9689

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D4E16_16_spg2

分解产物

SrSiO3 K2UO4

计算时间

2024-08-24 23:47:52.377187

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: agm010898503).

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 agm010898503
data_agm010898503
_cell_length_a     6.98738
_cell_length_b     7.00080
_cell_length_c     10.03282
_cell_angle_alpha  99.54658
_cell_angle_beta   92.58573
_cell_angle_gamma  112.76370
_cell_volume       443.04863
_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
  K1 K 0.68090 0.31626 0.53001 1.00000
  K2 K 0.31910 0.68374 0.46999 1.00000
  Sr1 Sr 0.22536 0.96924 0.88480 1.00000
  Sr2 Sr 0.77464 0.03076 0.11520 1.00000
  Sr3 Sr 0.73969 0.47445 0.91811 1.00000
  Sr4 Sr 0.26031 0.52555 0.08189 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.67023 0.89932 0.77893 1.00000
  Si2 Si 0.32977 0.10068 0.22107 1.00000
  Si3 Si 0.25173 0.47525 0.76345 1.00000
  Si4 Si 0.74827 0.52475 0.23655 1.00000
  O1 O 0.61885 0.08384 0.87222 1.00000
  O2 O 0.38115 0.91616 0.12778 1.00000
  O3 O 0.82926 0.83929 0.87125 1.00000
  O4 O 0.17074 0.16071 0.12875 1.00000
  O5 O 0.74496 0.95861 0.63151 1.00000
  O6 O 0.25504 0.04139 0.36849 1.00000
  O7 O 0.44692 0.68418 0.72780 1.00000
  O8 O 0.55308 0.31582 0.27220 1.00000
  O9 O 0.10134 0.56142 0.85398 1.00000
  O10 O 0.89866 0.43858 0.14602 1.00000
  O11 O 0.13776 0.33711 0.61091 1.00000
  O12 O 0.86224 0.66289 0.38909 1.00000
  O13 O 0.35045 0.35763 0.85721 1.00000
  O14 O 0.64955 0.64237 0.14279 1.00000
  O15 O 0.84648 0.07657 0.37448 1.00000
  O16 O 0.15352 0.92343 0.62552 1.00000

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