K4Pr2U(SiO4)4

Alexandria ALEX

Alex-ID: agm010897897 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

K4Pr2U(SiO4)4

Alex-ID

agm010897897

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

440.23

Å³

晶胞参数 a

6.9856

晶胞参数 b

7.0282

晶胞参数 c

9.8920

α 角

93.60

β 角

99.59

γ 角

111.88

组成

元素组成（原子分数）

组成信息

化学式

K4Pr2U(SiO4)4

4.00 · 14.8%

2.00 · 7.4%

1.00 · 3.7%

4.00 · 14.8%

16.00 · 59.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-3.2659

eV/atom

校正后总能量

-214.4685

原始总能量

-203.2318

电子结构

间接带隙

1.8287

直接带隙

1.8288

费米能级态密度

0.0000

总磁矩

-0.0001

μB

其他信息

原型 ID

AB2C4D4E16_13_spg2

分解产物

K4Pr2U(SiO4)4

计算时间

2024-12-28 14:49:08

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: agm010897897).

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 agm010897897
data_agm010897897
_cell_length_a     6.98563
_cell_length_b     7.02824
_cell_length_c     9.89204
_cell_angle_alpha  93.59581
_cell_angle_beta   99.59439
_cell_angle_gamma  111.87661
_cell_volume       440.23432
_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 0.95886 0.24610 0.40057 1.00000
  K2 K 0.04114 0.75390 0.59943 1.00000
  K3 K 0.83168 0.18722 0.03475 1.00000
  K4 K 0.16832 0.81278 0.96525 1.00000
  Pr1 Pr 0.52021 0.27010 0.60195 1.00000
  Pr2 Pr 0.47979 0.72990 0.39805 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.96912 0.76908 0.26177 1.00000
  Si2 Si 0.03088 0.23092 0.73823 1.00000
  Si3 Si 0.37281 0.17175 0.26922 1.00000
  Si4 Si 0.62719 0.82825 0.73078 1.00000
  O1 O 0.83348 0.63289 0.10870 1.00000
  O2 O 0.16652 0.36711 0.89130 1.00000
  O3 O 0.82146 0.82051 0.35653 1.00000
  O4 O 0.17854 0.17949 0.64347 1.00000
  O5 O 0.11222 0.65771 0.34222 1.00000
  O6 O 0.88778 0.34229 0.65778 1.00000
  O7 O 0.12554 0.99545 0.21571 1.00000
  O8 O 0.87446 0.00455 0.78429 1.00000
  O9 O 0.36882 0.36022 0.37351 1.00000
  O10 O 0.63118 0.63978 0.62649 1.00000
  O11 O 0.52126 0.07966 0.36684 1.00000
  O12 O 0.47874 0.92034 0.63316 1.00000
  O13 O 0.45309 0.23654 0.12543 1.00000
  O14 O 0.54691 0.76346 0.87457 1.00000
  O15 O 0.57734 0.35065 0.86689 1.00000
  O16 O 0.42266 0.64935 0.13311 1.00000

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