K4Er2U(SiO4)4

Alexandria ALEX

Alex-ID: agm010905703 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

K4Er2U(SiO4)4

Alex-ID

agm010905703

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

410.67

Å³

晶胞参数 a

6.8062

晶胞参数 b

6.7907

晶胞参数 c

9.7108

α 角

99.25

β 角

94.13

γ 角

110.58

组成

元素组成（原子分数）

组成信息

化学式

K4Er2U(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

-3.3032

eV/atom

校正后总能量

-215.0275

原始总能量

-203.7909

电子结构

间接带隙

1.8316

直接带隙

1.8316

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D4E16_13_spg2

分解产物

K2Si4O9 Er2Si2O7 K3ErSi2O7 K2U2O7

计算时间

2024-12-09 01:43:21

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: agm010905703).

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 agm010905703
data_agm010905703
_cell_length_a     6.80625
_cell_length_b     6.79067
_cell_length_c     9.71080
_cell_angle_alpha  99.24793
_cell_angle_beta   94.13094
_cell_angle_gamma  110.58443
_cell_volume       410.67450
_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 0.75269 0.04483 0.60435 1.00000
  K2 K 0.24731 0.95517 0.39565 1.00000
  K3 K 0.81662 0.16572 0.96336 1.00000
  K4 K 0.18338 0.83428 0.03664 1.00000
  Er1 Er 0.72833 0.48107 0.40188 1.00000
  Er2 Er 0.27167 0.51893 0.59812 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.23411 0.03025 0.73277 1.00000
  Si2 Si 0.76589 0.96975 0.26723 1.00000
  Si3 Si 0.83015 0.62579 0.72792 1.00000
  Si4 Si 0.16985 0.37421 0.27208 1.00000
  O1 O 0.37491 0.16098 0.88906 1.00000
  O2 O 0.62509 0.83902 0.11094 1.00000
  O3 O 0.19285 0.19026 0.63695 1.00000
  O4 O 0.80715 0.80974 0.36305 1.00000
  O5 O 0.33845 0.87152 0.65160 1.00000
  O6 O 0.66155 0.12848 0.34840 1.00000
  O7 O 0.99751 0.88288 0.77805 1.00000
  O8 O 0.00249 0.11712 0.22195 1.00000
  O9 O 0.62858 0.61632 0.62130 1.00000
  O10 O 0.37142 0.38368 0.37870 1.00000
  O11 O 0.93306 0.48177 0.62876 1.00000
  O12 O 0.06694 0.51823 0.37124 1.00000
  O13 O 0.77487 0.54783 0.87702 1.00000
  O14 O 0.22513 0.45217 0.12298 1.00000
  O15 O 0.65056 0.42423 0.14163 1.00000
  O16 O 0.34944 0.57577 0.85837 1.00000

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