U2CoB10

Alexandria ALEX

Alex-ID: agm017676047 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

U2CoB10

Alex-ID

agm017676047

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

247.25

Å³

晶胞参数 a

4.1023

晶胞参数 b

5.4962

晶胞参数 c

10.9660

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

U2CoB10

4.00 · 15.4%

2.00 · 7.7%

20.00 · 76.9%

能量与稳定性

凸包上方能量

0.0217

eV/atom

形成能

-0.4419

eV/atom

校正后总能量

-204.4377

原始总能量

-204.4377

电子结构

间接带隙

0.0000

直接带隙

0.0076

费米能级态密度

18.1931

总磁矩

6.8515

μB

其他信息

原型 ID

AB2C10_10_spg55

分解产物

U(CoB3)2 UB12 UB4

计算时间

2024-11-03 09:03:31.904580

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: agm017676047).

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 agm017676047
data_agm017676047
_cell_length_a     4.10235
_cell_length_b     5.49617
_cell_length_c     10.96604
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       247.25361
_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 0.50000 0.68815 0.86281 1.00000
  U2 U 0.50000 0.31185 0.13719 1.00000
  U3 U 0.50000 0.81185 0.36281 1.00000
  U4 U 0.50000 0.18815 0.63719 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  B1 B 0.00000 0.87182 0.53797 1.00000
  B2 B 0.00000 0.12818 0.46203 1.00000
  B3 B 0.00000 0.62818 0.03797 1.00000
  B4 B 0.00000 0.37182 0.96203 1.00000
  B5 B 0.00000 0.84396 0.69761 1.00000
  B6 B 0.00000 0.15604 0.30239 1.00000
  B7 B 0.00000 0.65604 0.19761 1.00000
  B8 B 0.00000 0.34396 0.80239 1.00000
  B9 B 0.00000 0.52675 0.68627 1.00000
  B10 B 0.00000 0.47325 0.31373 1.00000
  B11 B 0.00000 0.97325 0.18627 1.00000
  B12 B 0.00000 0.02675 0.81373 1.00000
  B13 B 0.30242 0.69774 0.61274 1.00000
  B14 B 0.69758 0.30226 0.38726 1.00000
  B15 B 0.30242 0.30226 0.38726 1.00000
  B16 B 0.69758 0.80226 0.11274 1.00000
  B17 B 0.69758 0.69774 0.61274 1.00000
  B18 B 0.30242 0.19774 0.88726 1.00000
  B19 B 0.69758 0.19774 0.88726 1.00000
  B20 B 0.30242 0.80226 0.11274 1.00000

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