SmU9O20

Alexandria ALEX

Alex-ID: agm023915835 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

SmU9O20

Alex-ID

agm023915835

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

398.92

Å³

晶胞参数 a

6.6276

晶胞参数 b

7.6746

晶胞参数 c

8.5907

α 角

103.04

β 角

97.22

γ 角

106.79

组成

元素组成（原子分数）

组成信息

化学式

SmU9O20

1.00 · 3.3%

9.00 · 30.0%

20.00 · 66.7%

能量与稳定性

凸包上方能量

0.0325

eV/atom

形成能

-3.7556

eV/atom

校正后总能量

-318.1494

原始总能量

-304.1035

电子结构

间接带隙

0.0000

直接带隙

0.0041

费米能级态密度

55.5985

总磁矩

6.0349

μB

其他信息

原型 ID

AB9C20_1_spg2

分解产物

SmU7O16 UO2

计算时间

2025-04-01 04:52:39

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: agm023915835).

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 agm023915835
data_agm023915835
_cell_length_a     6.62764
_cell_length_b     7.67459
_cell_length_c     8.59070
_cell_angle_alpha  103.04274
_cell_angle_beta   97.21826
_cell_angle_gamma  106.79107
_cell_volume       398.91580
_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
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  U1 U 0.80016 0.60090 0.59958 1.00000
  U2 U 0.59990 0.19777 0.20178 1.00000
  U3 U 0.00000 0.50000 0.00000 1.00000
  U4 U 0.79863 0.09837 0.59808 1.00000
  U5 U 0.19984 0.39910 0.40042 1.00000
  U6 U 0.60029 0.69739 0.19597 1.00000
  U7 U 0.39971 0.30261 0.80403 1.00000
  U8 U 0.20137 0.90163 0.40192 1.00000
  U9 U 0.40010 0.80223 0.79822 1.00000
  O1 O 0.85004 0.32554 0.45242 1.00000
  O2 O 0.64140 0.92257 0.05363 1.00000
  O3 O 0.44624 0.52405 0.64925 1.00000
  O4 O 0.94788 0.76647 0.15319 1.00000
  O5 O 0.85125 0.82555 0.45168 1.00000
  O6 O 0.74202 0.37242 0.74971 1.00000
  O7 O 0.25803 0.12757 0.25582 1.00000
  O8 O 0.64710 0.42407 0.04956 1.00000
  O9 O 0.94926 0.28379 0.15531 1.00000
  O10 O 0.44600 0.02295 0.64718 1.00000
  O11 O 0.55400 0.97705 0.35282 1.00000
  O12 O 0.05074 0.71621 0.84469 1.00000
  O13 O 0.74197 0.87243 0.74418 1.00000
  O14 O 0.25798 0.62758 0.25029 1.00000
  O15 O 0.35290 0.57593 0.95044 1.00000
  O16 O 0.05212 0.23353 0.84681 1.00000
  O17 O 0.55376 0.47595 0.35075 1.00000
  O18 O 0.14875 0.17445 0.54832 1.00000
  O19 O 0.35860 0.07743 0.94637 1.00000
  O20 O 0.14996 0.67446 0.54758 1.00000

获取直接链接