Sm6U3O17

Alexandria ALEX

Alex-ID: agm005232250 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

Sm6U3O17

Alex-ID

agm005232250

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

372.47

Å³

晶胞参数 a

6.9047

晶胞参数 b

6.9047

晶胞参数 c

11.2625

α 角

73.67

β 角

73.67

γ 角

46.78

组成

元素组成（原子分数）

组成信息

化学式

Sm6U3O17

6.00 · 23.1%

3.00 · 11.5%

17.00 · 65.4%

能量与稳定性

凸包上方能量

0.0493

eV/atom

形成能

-3.8542

eV/atom

校正后总能量

-246.7044

原始总能量

-234.7654

电子结构

间接带隙

0.0277

直接带隙

0.0277

费米能级态密度

9.4976

总磁矩

2.0048

μB

其他信息

原型 ID

A3B6C17_4_spg5

分解产物

Sm3U2O10 Sm6UO12 SmUO4

计算时间

2023-05-10 19:24:01.271085

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: agm005232250).

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 agm005232250
data_agm005232250
_cell_length_a     6.90470
_cell_length_b     6.90470
_cell_length_c     11.26246
_cell_angle_alpha  73.67245
_cell_angle_beta   73.67245
_cell_angle_gamma  46.77908
_cell_volume       372.46951
_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 0.64790 0.01776 0.38245 1.00000
  Sm2 Sm 0.31423 0.68289 0.17640 1.00000
  Sm3 Sm 0.04531 0.30025 0.94339 1.00000
  Sm4 Sm 0.69975 0.95469 0.05661 1.00000
  Sm5 Sm 0.31711 0.68577 0.82360 1.00000
  Sm6 Sm 0.98224 0.35210 0.61755 1.00000
  U1 U 0.65082 0.02992 0.71937 1.00000
  U2 U 0.32689 0.67311 0.50000 1.00000
  U3 U 0.97008 0.34918 0.28063 1.00000
  O1 O 0.95419 0.67944 0.23182 1.00000
  O2 O 0.43981 0.24905 0.88164 1.00000
  O3 O 0.90356 0.74819 0.86124 1.00000
  O4 O 0.32056 0.04581 0.76818 1.00000
  O5 O 0.56287 0.43108 0.64843 1.00000
  O6 O 0.86971 0.77667 0.58057 1.00000
  O7 O 0.38340 0.29383 0.55705 1.00000
  O8 O 0.22333 0.13029 0.41943 1.00000
  O9 O 0.06516 0.92242 0.35244 1.00000
  O10 O 0.56892 0.43713 0.35157 1.00000
  O11 O 0.53141 0.24517 0.18518 1.00000
  O12 O 0.75095 0.56019 0.11836 1.00000
  O13 O 0.25181 0.09644 0.13876 1.00000
  O14 O 0.09810 0.90190 0.00000 1.00000
  O15 O 0.75483 0.46859 0.81482 1.00000
  O16 O 0.07758 0.93484 0.64756 1.00000
  O17 O 0.70617 0.61660 0.44295 1.00000

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