UH8(SO6)2

Alexandria ALEX

Alex-ID: agm005281149 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

UH8(SO6)2

Alex-ID

agm005281149

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

949.16

Å³

晶胞参数 a

5.7817

晶胞参数 b

11.1681

晶胞参数 c

14.6994

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

UH8(SO6)2

4.00 · 4.3%

32.00 · 34.8%

8.00 · 8.7%

48.00 · 52.2%

能量与稳定性

凸包上方能量

0.0413

eV/atom

形成能

-1.9017

eV/atom

校正后总能量

-594.7986

原始总能量

-555.7810

电子结构

间接带隙

0.0000

直接带隙

0.0006

费米能级态密度

39.1650

总磁矩

8.0000

μB

其他信息

原型 ID

AB2C8D12_6_spg62

分解产物

H18SO12 S8O H10SO8 USO6

计算时间

2024-10-18 14:47:58

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: agm005281149).

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 agm005281149
data_agm005281149
_cell_length_a     5.78172
_cell_length_b     11.16812
_cell_length_c     14.69945
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       949.15691
_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
  U1 U 0.62892 0.25000 0.66920 1.00000
  U2 U 0.87108 0.25000 0.16920 1.00000
  U3 U 0.37108 0.75000 0.33080 1.00000
  U4 U 0.12892 0.75000 0.83080 1.00000
  H1 H 0.96563 0.31982 0.82453 1.00000
  H2 H 0.53437 0.18018 0.32453 1.00000
  H3 H 0.03437 0.81982 0.17547 1.00000
  H4 H 0.46563 0.68018 0.67547 1.00000
  H5 H 0.03437 0.68018 0.17547 1.00000
  H6 H 0.46563 0.81982 0.67547 1.00000
  H7 H 0.96563 0.18018 0.82453 1.00000
  H8 H 0.53437 0.31982 0.32453 1.00000
  H9 H 0.29442 0.44534 0.59629 1.00000
  H10 H 0.20558 0.05466 0.09629 1.00000
  H11 H 0.70558 0.94534 0.40371 1.00000
  H12 H 0.79442 0.55466 0.90371 1.00000
  H13 H 0.70558 0.55466 0.40371 1.00000
  H14 H 0.79442 0.94534 0.90371 1.00000
  H15 H 0.29442 0.05466 0.59629 1.00000
  H16 H 0.20558 0.44534 0.09629 1.00000
  H17 H 0.37219 0.37648 0.50789 1.00000
  H18 H 0.12781 0.12352 0.00789 1.00000
  H19 H 0.62781 0.87648 0.49211 1.00000
  H20 H 0.87219 0.62352 0.99211 1.00000
  H21 H 0.62781 0.62352 0.49211 1.00000
  H22 H 0.87219 0.87648 0.99211 1.00000
  H23 H 0.37219 0.12352 0.50789 1.00000
  H24 H 0.12781 0.37648 0.00789 1.00000
  H25 H 0.84572 0.32129 0.48333 1.00000
  H26 H 0.65428 0.17871 0.98333 1.00000
  H27 H 0.15428 0.82129 0.51667 1.00000
  H28 H 0.34572 0.67871 0.01667 1.00000
  H29 H 0.15428 0.67871 0.51667 1.00000
  H30 H 0.34572 0.82129 0.01667 1.00000
  H31 H 0.84572 0.17871 0.48333 1.00000
  H32 H 0.65428 0.32129 0.98333 1.00000
  S1 S 0.88500 0.55544 0.64890 1.00000
  S2 S 0.61500 0.94456 0.14890 1.00000
  S3 S 0.11500 0.05544 0.35110 1.00000
  S4 S 0.38500 0.44456 0.85110 1.00000
  S5 S 0.11500 0.44456 0.35110 1.00000
  S6 S 0.38500 0.05544 0.85110 1.00000
  S7 S 0.88500 0.94456 0.64890 1.00000
  S8 S 0.61500 0.55544 0.14890 1.00000
  O1 O 0.80496 0.25000 0.52116 1.00000
  O2 O 0.69504 0.25000 0.02116 1.00000
  O3 O 0.19504 0.75000 0.47884 1.00000
  O4 O 0.30496 0.75000 0.97884 1.00000
  O5 O 0.39103 0.37742 0.57531 1.00000
  O6 O 0.10897 0.12258 0.07531 1.00000
  O7 O 0.60897 0.87742 0.42469 1.00000
  O8 O 0.89103 0.62258 0.92469 1.00000
  O9 O 0.60897 0.62258 0.42469 1.00000
  O10 O 0.89103 0.87742 0.92469 1.00000
  O11 O 0.39103 0.12258 0.57531 1.00000
  O12 O 0.10897 0.37742 0.07531 1.00000
  O13 O 0.85261 0.42407 0.66725 1.00000
  O14 O 0.64739 0.07593 0.16725 1.00000
  O15 O 0.14739 0.92407 0.33275 1.00000
  O16 O 0.35261 0.57593 0.83275 1.00000
  O17 O 0.14739 0.57593 0.33275 1.00000
  O18 O 0.35261 0.92407 0.83275 1.00000
  O19 O 0.85261 0.07593 0.66725 1.00000
  O20 O 0.64739 0.42407 0.16725 1.00000
  O21 O 0.09395 0.56832 0.59179 1.00000
  O22 O 0.40605 0.93168 0.09179 1.00000
  O23 O 0.90605 0.06832 0.40821 1.00000
  O24 O 0.59395 0.43168 0.90821 1.00000
  O25 O 0.90605 0.43168 0.40821 1.00000
  O26 O 0.59395 0.06832 0.90821 1.00000
  O27 O 0.09395 0.93168 0.59179 1.00000
  O28 O 0.40605 0.56832 0.09179 1.00000
  O29 O 0.91846 0.61654 0.73895 1.00000
  O30 O 0.58154 0.88346 0.23895 1.00000
  O31 O 0.08154 0.11654 0.26105 1.00000
  O32 O 0.41846 0.38346 0.76105 1.00000
  O33 O 0.08154 0.38346 0.26105 1.00000
  O34 O 0.41846 0.11654 0.76105 1.00000
  O35 O 0.91846 0.88346 0.73895 1.00000
  O36 O 0.58154 0.61654 0.23895 1.00000
  O37 O 0.67698 0.60635 0.60549 1.00000
  O38 O 0.82302 0.89365 0.10549 1.00000
  O39 O 0.32302 0.10635 0.39451 1.00000
  O40 O 0.17698 0.39365 0.89451 1.00000
  O41 O 0.32302 0.39365 0.39451 1.00000
  O42 O 0.17698 0.10635 0.89451 1.00000
  O43 O 0.67698 0.89365 0.60549 1.00000
  O44 O 0.82302 0.60635 0.10549 1.00000
  O45 O 0.88235 0.25000 0.79867 1.00000
  O46 O 0.61765 0.25000 0.29867 1.00000
  O47 O 0.11765 0.75000 0.20133 1.00000
  O48 O 0.38235 0.75000 0.70133 1.00000

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