K4Nd2U(SiO4)4

Alexandria ALEX

Alex-ID: agm010901271 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

K4Nd2U(SiO4)4

Alex-ID

agm010901271

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

435.77

Å³

晶胞参数 a

6.9577

晶胞参数 b

6.9966

晶胞参数 c

9.8621

α 角

93.70

β 角

99.51

γ 角

111.70

组成

元素组成（原子分数）

组成信息

化学式

K4Nd2U(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

-3.2726

eV/atom

校正后总能量

-214.6159

原始总能量

-203.3793

电子结构

间接带隙

1.8296

直接带隙

1.8296

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

K3Nd(Si2O5)3 KNd9(Si3O13)2 K3NdSi2O7 K2U2O7

计算时间

2024-12-09 01:18:35

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: agm010901271).

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 agm010901271
data_agm010901271
_cell_length_a     6.95774
_cell_length_b     6.99659
_cell_length_c     9.86211
_cell_angle_alpha  93.70406
_cell_angle_beta   99.51316
_cell_angle_gamma  111.70116
_cell_volume       435.77184
_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 0.95843 0.24601 0.39964 1.00000
  K2 K 0.04157 0.75399 0.60036 1.00000
  K3 K 0.83176 0.18662 0.03489 1.00000
  K4 K 0.16824 0.81338 0.96511 1.00000
  Nd1 Nd 0.52013 0.27024 0.60112 1.00000
  Nd2 Nd 0.47987 0.72976 0.39888 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.96907 0.76865 0.26255 1.00000
  Si2 Si 0.03093 0.23135 0.73745 1.00000
  Si3 Si 0.37290 0.17161 0.26961 1.00000
  Si4 Si 0.62710 0.82839 0.73039 1.00000
  O1 O 0.83428 0.63186 0.10891 1.00000
  O2 O 0.16572 0.36814 0.89109 1.00000
  O3 O 0.81954 0.81851 0.35756 1.00000
  O4 O 0.18046 0.18149 0.64244 1.00000
  O5 O 0.11447 0.65831 0.34300 1.00000
  O6 O 0.88553 0.34169 0.65700 1.00000
  O7 O 0.12408 0.99671 0.21671 1.00000
  O8 O 0.87592 0.00329 0.78329 1.00000
  O9 O 0.37090 0.36211 0.37427 1.00000
  O10 O 0.62910 0.63789 0.62573 1.00000
  O11 O 0.52052 0.07796 0.36758 1.00000
  O12 O 0.47948 0.92204 0.63242 1.00000
  O13 O 0.45299 0.23476 0.12501 1.00000
  O14 O 0.54701 0.76524 0.87499 1.00000
  O15 O 0.57689 0.35043 0.86549 1.00000
  O16 O 0.42311 0.64957 0.13451 1.00000

获取直接链接