RbUSb2(HO4)2

Alexandria ALEX

Alex-ID: agm006320172 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

RbUSb2(HO4)2

Alex-ID

agm006320172

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

488.32

Å³

晶胞参数 a

7.2353

晶胞参数 b

7.2353

晶胞参数 c

10.3658

α 角

78.57

β 角

78.57

γ 角

107.29

组成

元素组成（原子分数）

组成信息

化学式

RbUSb2(HO4)2

2.00 · 7.1%

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.1374

eV/atom

形成能

-2.1728

eV/atom

校正后总能量

-194.1295

原始总能量

-182.8928

电子结构

间接带隙

0.0935

直接带隙

0.2391

费米能级态密度

3.4338

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D2E8_22_spg15

分解产物

Rb2U2O7 Sb2O3 SbO2 H2O

计算时间

2024-07-02 08:01:49.248572

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: agm006320172).

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 agm006320172
data_agm006320172
_cell_length_a     7.23531
_cell_length_b     7.23531
_cell_length_c     10.36575
_cell_angle_alpha  78.56867
_cell_angle_beta   78.56867
_cell_angle_gamma  107.28724
_cell_volume       488.31551
_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
  Rb1 Rb 0.50000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.50000 0.50000 1.00000
  U1 U 0.19981 0.80019 0.75000 1.00000
  U2 U 0.80019 0.19981 0.25000 1.00000
  Sb1 Sb 0.77383 0.90696 0.61981 1.00000
  Sb2 Sb 0.09304 0.22617 0.88019 1.00000
  Sb3 Sb 0.22617 0.09304 0.38019 1.00000
  Sb4 Sb 0.90696 0.77383 0.11981 1.00000
  H1 H 0.68442 0.73174 0.44534 1.00000
  H2 H 0.26826 0.31558 0.05466 1.00000
  H3 H 0.31558 0.26826 0.55466 1.00000
  H4 H 0.73174 0.68442 0.94534 1.00000
  O1 O 0.51553 0.86078 0.74729 1.00000
  O2 O 0.13922 0.48447 0.75271 1.00000
  O3 O 0.48447 0.13922 0.25271 1.00000
  O4 O 0.86078 0.51553 0.24729 1.00000
  O5 O 0.89394 0.76125 0.75484 1.00000
  O6 O 0.23875 0.10606 0.74516 1.00000
  O7 O 0.10606 0.23875 0.24516 1.00000
  O8 O 0.76125 0.89394 0.25484 1.00000
  O9 O 0.73182 0.12377 0.45264 1.00000
  O10 O 0.87623 0.26818 0.04736 1.00000
  O11 O 0.26818 0.87623 0.54736 1.00000
  O12 O 0.12377 0.73182 0.95264 1.00000
  O13 O 0.69403 0.68043 0.53894 1.00000
  O14 O 0.31957 0.30597 0.96106 1.00000
  O15 O 0.30597 0.31957 0.46106 1.00000
  O16 O 0.68043 0.69403 0.03894 1.00000

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