U3B7W

Alexandria ALEX

Alex-ID: agm005995934 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

U3B7W

Alex-ID

agm005995934

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

258.51

Å³

晶胞参数 a

3.4962

晶胞参数 b

8.0735

晶胞参数 c

9.3808

α 角

90.00

β 角

90.00

γ 角

102.50

组成

元素组成（原子分数）

组成信息

化学式

U3B7W

6.00 · 27.3%

14.00 · 63.6%

2.00 · 9.1%

能量与稳定性

凸包上方能量

0.1796

eV/atom

形成能

-0.3659

eV/atom

校正后总能量

-195.1692

原始总能量

-195.1692

电子结构

间接带隙

0.0000

直接带隙

0.0013

费米能级态密度

26.7204

总磁矩

11.8060

μB

其他信息

原型 ID

AB3C7_38_spg63

分解产物

U2B6W BW2 UB2

计算时间

2023-08-11 14:10:16.966506

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: agm005995934).

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 agm005995934
data_agm005995934
_cell_length_a     3.49624
_cell_length_b     8.07354
_cell_length_c     9.38082
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.50499
_cell_volume       258.51070
_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 0.10784 0.21568 0.43679 1.00000
  U2 U 0.89216 0.78432 0.56321 1.00000
  U3 U 0.25461 0.50921 0.75000 1.00000
  U4 U 0.74539 0.49079 0.25000 1.00000
  U5 U 0.10784 0.21568 0.06321 1.00000
  U6 U 0.89216 0.78432 0.93679 1.00000
  B1 B 0.45629 0.91258 0.75000 1.00000
  B2 B 0.54371 0.08742 0.25000 1.00000
  B3 B 0.47916 0.95831 0.40988 1.00000
  B4 B 0.52084 0.04169 0.59012 1.00000
  B5 B 0.52084 0.04169 0.90988 1.00000
  B6 B 0.47916 0.95831 0.09012 1.00000
  B7 B 0.36255 0.72511 0.34966 1.00000
  B8 B 0.63745 0.27489 0.65034 1.00000
  B9 B 0.27358 0.54715 0.46828 1.00000
  B10 B 0.72642 0.45285 0.53172 1.00000
  B11 B 0.72642 0.45285 0.96828 1.00000
  B12 B 0.27358 0.54715 0.03172 1.00000
  B13 B 0.36255 0.72511 0.15034 1.00000
  B14 B 0.63745 0.27489 0.84966 1.00000
  W1 W 0.94469 0.88937 0.25000 1.00000
  W2 W 0.05531 0.11063 0.75000 1.00000

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