U(SO4)2

Alexandria ALEX

Alex-ID: agm005268671 · 空间群: Pbca (#61)

Alexandria Database API

基础信息

化学式

U(SO4)2

Alex-ID

agm005268671

元素数

位点数

空间群

Pbca (#61)

晶系

orthorhombic

体积

1,200.93

Å³

晶胞参数 a

9.1414

晶胞参数 b

9.5254

晶胞参数 c

13.7918

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

U(SO4)2

8.00 · 9.1%

16.00 · 18.2%

64.00 · 72.7%

能量与稳定性

凸包上方能量

0.0541

eV/atom

形成能

-2.4720

eV/atom

校正后总能量

-691.2054

原始总能量

-635.6435

电子结构

间接带隙

0.0000

直接带隙

0.0003

费米能级态密度

70.5100

总磁矩

16.0000

μB

其他信息

原型 ID

AB2C8_71_spg61

分解产物

USO6 SO2

计算时间

2024-10-09 23:10:48

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: agm005268671).

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 agm005268671
data_agm005268671
_cell_length_a     9.14138
_cell_length_b     9.52542
_cell_length_c     13.79184
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1200.93065
_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 0.78319 0.03409 0.10501 1.00000
  U2 U 0.71681 0.53409 0.89499 1.00000
  U3 U 0.28319 0.96591 0.39499 1.00000
  U4 U 0.21681 0.46591 0.60501 1.00000
  U5 U 0.21681 0.96591 0.89499 1.00000
  U6 U 0.28319 0.46591 0.10501 1.00000
  U7 U 0.71681 0.03409 0.60501 1.00000
  U8 U 0.78319 0.53409 0.39499 1.00000
  S1 S 0.99816 0.72170 0.05322 1.00000
  S2 S 0.50184 0.22170 0.94678 1.00000
  S3 S 0.49816 0.27830 0.44678 1.00000
  S4 S 0.00184 0.77830 0.55322 1.00000
  S5 S 0.00184 0.27830 0.94678 1.00000
  S6 S 0.49816 0.77830 0.05322 1.00000
  S7 S 0.50184 0.72170 0.55322 1.00000
  S8 S 0.99816 0.22170 0.44678 1.00000
  S9 S 0.82419 0.89363 0.84216 1.00000
  S10 S 0.67581 0.39363 0.15784 1.00000
  S11 S 0.32419 0.10637 0.65784 1.00000
  S12 S 0.17581 0.60637 0.34216 1.00000
  S13 S 0.17581 0.10637 0.15784 1.00000
  S14 S 0.32419 0.60637 0.84216 1.00000
  S15 S 0.67581 0.89363 0.34216 1.00000
  S16 S 0.82419 0.39363 0.65784 1.00000
  O1 O 0.90179 0.80930 0.11523 1.00000
  O2 O 0.59821 0.30930 0.88477 1.00000
  O3 O 0.40179 0.19070 0.38477 1.00000
  O4 O 0.09821 0.69070 0.61523 1.00000
  O5 O 0.09821 0.19070 0.88477 1.00000
  O6 O 0.40179 0.69070 0.11523 1.00000
  O7 O 0.59821 0.80930 0.61523 1.00000
  O8 O 0.90179 0.30930 0.38477 1.00000
  O9 O 0.91315 0.63740 0.98380 1.00000
  O10 O 0.58685 0.13740 0.01620 1.00000
  O11 O 0.41315 0.36260 0.51620 1.00000
  O12 O 0.08685 0.86260 0.48380 1.00000
  O13 O 0.08685 0.36260 0.01620 1.00000
  O14 O 0.41315 0.86260 0.98380 1.00000
  O15 O 0.58685 0.63740 0.48380 1.00000
  O16 O 0.91315 0.13740 0.51620 1.00000
  O17 O 0.08703 0.62716 0.11517 1.00000
  O18 O 0.41297 0.12716 0.88483 1.00000
  O19 O 0.58703 0.37284 0.38483 1.00000
  O20 O 0.91297 0.87284 0.61517 1.00000
  O21 O 0.91297 0.37284 0.88483 1.00000
  O22 O 0.58703 0.87284 0.11517 1.00000
  O23 O 0.41297 0.62716 0.61517 1.00000
  O24 O 0.08703 0.12716 0.38483 1.00000
  O25 O 0.09849 0.81715 0.99905 1.00000
  O26 O 0.40151 0.31715 0.00095 1.00000
  O27 O 0.59849 0.18285 0.50095 1.00000
  O28 O 0.90151 0.68285 0.49905 1.00000
  O29 O 0.90151 0.18285 0.00095 1.00000
  O30 O 0.59849 0.68285 0.99905 1.00000
  O31 O 0.40151 0.81715 0.49905 1.00000
  O32 O 0.09849 0.31715 0.50095 1.00000
  O33 O 0.78004 0.93177 0.94145 1.00000
  O34 O 0.71996 0.43177 0.05855 1.00000
  O35 O 0.28004 0.06823 0.55855 1.00000
  O36 O 0.21996 0.56823 0.44145 1.00000
  O37 O 0.21996 0.06823 0.05855 1.00000
  O38 O 0.28004 0.56823 0.94145 1.00000
  O39 O 0.71996 0.93177 0.44145 1.00000
  O40 O 0.78004 0.43177 0.55855 1.00000
  O41 O 0.74567 0.98275 0.77047 1.00000
  O42 O 0.75433 0.48275 0.22953 1.00000
  O43 O 0.24567 0.01725 0.72953 1.00000
  O44 O 0.25433 0.51725 0.27047 1.00000
  O45 O 0.25433 0.01725 0.22953 1.00000
  O46 O 0.24567 0.51725 0.77047 1.00000
  O47 O 0.75433 0.98275 0.27047 1.00000
  O48 O 0.74567 0.48275 0.72953 1.00000
  O49 O 0.78360 0.74415 0.82254 1.00000
  O50 O 0.71640 0.24415 0.17746 1.00000
  O51 O 0.28360 0.25585 0.67746 1.00000
  O52 O 0.21640 0.75585 0.32254 1.00000
  O53 O 0.21640 0.25585 0.17746 1.00000
  O54 O 0.28360 0.75585 0.82254 1.00000
  O55 O 0.71640 0.74415 0.32254 1.00000
  O56 O 0.78360 0.24415 0.67746 1.00000
  O57 O 0.98416 0.91262 0.82852 1.00000
  O58 O 0.51584 0.41262 0.17148 1.00000
  O59 O 0.48416 0.08738 0.67148 1.00000
  O60 O 0.01584 0.58738 0.32852 1.00000
  O61 O 0.01584 0.08738 0.17148 1.00000
  O62 O 0.48416 0.58738 0.82852 1.00000
  O63 O 0.51584 0.91262 0.32852 1.00000
  O64 O 0.98416 0.41262 0.67148 1.00000

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