UH2(SO5)2

Alexandria ALEX

Alex-ID: agm005229456 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

UH2(SO5)2

Alex-ID

agm005229456

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

851.46

Å³

晶胞参数 a

8.1063

晶胞参数 b

8.2470

晶胞参数 c

13.5078

α 角

90.00

β 角

109.46

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

UH2(SO5)2

4.00 · 6.7%

8.00 · 13.3%

40.00 · 66.7%

能量与稳定性

凸包上方能量

0.0050

eV/atom

形成能

-2.2795

eV/atom

校正后总能量

-439.1887

原始总能量

-405.7894

电子结构

间接带隙

2.2962

直接带隙

2.3246

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D10_132_spg14

分解产物

H2SO4 USO6

计算时间

2024-10-19 10:36:48

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: agm005229456).

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 agm005229456
data_agm005229456
_cell_length_a     8.10628
_cell_length_b     8.24702
_cell_length_c     13.50781
_cell_angle_alpha  90.00000
_cell_angle_beta   109.45833
_cell_angle_gamma  90.00000
_cell_volume       851.45590
_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 0.18296 0.27865 0.91836 1.00000
  U2 U 0.18296 0.22135 0.41836 1.00000
  U3 U 0.81704 0.72135 0.08164 1.00000
  U4 U 0.81704 0.77865 0.58164 1.00000
  H1 H 0.46962 0.56941 0.26993 1.00000
  H2 H 0.46962 0.93059 0.76993 1.00000
  H3 H 0.53038 0.43059 0.73007 1.00000
  H4 H 0.53038 0.06941 0.23007 1.00000
  H5 H 0.24154 0.79642 0.87567 1.00000
  H6 H 0.24154 0.70358 0.37567 1.00000
  H7 H 0.75846 0.20358 0.12433 1.00000
  H8 H 0.75846 0.29642 0.62433 1.00000
  S1 S 0.53216 0.40301 0.15969 1.00000
  S2 S 0.53216 0.09699 0.65969 1.00000
  S3 S 0.46784 0.59699 0.84031 1.00000
  S4 S 0.46784 0.90301 0.34031 1.00000
  S5 S 0.97923 0.87370 0.86636 1.00000
  S6 S 0.97923 0.62630 0.36636 1.00000
  S7 S 0.02077 0.12630 0.13364 1.00000
  S8 S 0.02077 0.37370 0.63364 1.00000
  O1 O 0.00049 0.41089 0.89881 1.00000
  O2 O 0.00049 0.08911 0.39881 1.00000
  O3 O 0.99951 0.58911 0.10119 1.00000
  O4 O 0.99951 0.91089 0.60119 1.00000
  O5 O 0.36362 0.14461 0.93613 1.00000
  O6 O 0.36362 0.35539 0.43613 1.00000
  O7 O 0.63638 0.85539 0.06387 1.00000
  O8 O 0.63638 0.64461 0.56387 1.00000
  O9 O 0.64535 0.51163 0.12479 1.00000
  O10 O 0.64535 0.98837 0.62479 1.00000
  O11 O 0.35465 0.48837 0.87521 1.00000
  O12 O 0.35465 0.01163 0.37521 1.00000
  O13 O 0.35219 0.40447 0.08492 1.00000
  O14 O 0.35219 0.09553 0.58492 1.00000
  O15 O 0.64781 0.59553 0.91508 1.00000
  O16 O 0.64781 0.90447 0.41508 1.00000
  O17 O 0.60901 0.23981 0.18281 1.00000
  O18 O 0.60901 0.26019 0.68281 1.00000
  O19 O 0.39099 0.76019 0.81719 1.00000
  O20 O 0.39099 0.73981 0.31719 1.00000
  O21 O 0.52662 0.46155 0.26819 1.00000
  O22 O 0.52662 0.03845 0.76819 1.00000
  O23 O 0.47338 0.53845 0.73181 1.00000
  O24 O 0.47338 0.96155 0.23181 1.00000
  O25 O 0.89081 0.85489 0.94392 1.00000
  O26 O 0.89081 0.64511 0.44392 1.00000
  O27 O 0.10919 0.14511 0.05608 1.00000
  O28 O 0.10919 0.35489 0.55608 1.00000
  O29 O 0.88928 0.78148 0.77037 1.00000
  O30 O 0.88928 0.71852 0.27037 1.00000
  O31 O 0.11072 0.21852 0.22963 1.00000
  O32 O 0.11072 0.28148 0.72963 1.00000
  O33 O 0.99767 0.04541 0.84238 1.00000
  O34 O 0.99767 0.45459 0.34238 1.00000
  O35 O 0.00233 0.95459 0.15762 1.00000
  O36 O 0.00233 0.54541 0.65762 1.00000
  O37 O 0.16355 0.79926 0.92073 1.00000
  O38 O 0.16355 0.70074 0.42073 1.00000
  O39 O 0.83645 0.20074 0.07927 1.00000
  O40 O 0.83645 0.29926 0.57927 1.00000

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