U3TcB7

Alexandria ALEX

Alex-ID: agm005996982 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

U3TcB7

Alex-ID

agm005996982

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

254.17

Å³

晶胞参数 a

3.5217

晶胞参数 b

7.9717

晶胞参数 c

9.2828

α 角

90.00

β 角

90.00

γ 角

102.76

组成

元素组成（原子分数）

组成信息

化学式

U3TcB7

6.00 · 27.3%

2.00 · 9.1%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.1635

eV/atom

形成能

-0.3967

eV/atom

校正后总能量

-190.6724

原始总能量

-190.6724

电子结构

间接带隙

0.0000

直接带隙

0.0009

费米能级态密度

29.8689

总磁矩

9.9727

μB

其他信息

原型 ID

AB3C7_38_spg63

分解产物

UTcB4 UTcB2 UB2

计算时间

2023-08-11 14:10:25.364816

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: agm005996982).

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 agm005996982
data_agm005996982
_cell_length_a     3.52171
_cell_length_b     7.97175
_cell_length_c     9.28277
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.76114
_cell_volume       254.16923
_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 0.10746 0.21492 0.43888 1.00000
  U2 U 0.89254 0.78508 0.56112 1.00000
  U3 U 0.25482 0.50963 0.75000 1.00000
  U4 U 0.74518 0.49037 0.25000 1.00000
  U5 U 0.10746 0.21492 0.06112 1.00000
  U6 U 0.89254 0.78508 0.93888 1.00000
  Tc1 Tc 0.94741 0.89483 0.25000 1.00000
  Tc2 Tc 0.05259 0.10517 0.75000 1.00000
  B1 B 0.45540 0.91080 0.75000 1.00000
  B2 B 0.54460 0.08920 0.25000 1.00000
  B3 B 0.47943 0.95886 0.40830 1.00000
  B4 B 0.52057 0.04114 0.59170 1.00000
  B5 B 0.52057 0.04114 0.90830 1.00000
  B6 B 0.47943 0.95886 0.09170 1.00000
  B7 B 0.36522 0.73044 0.34738 1.00000
  B8 B 0.63478 0.26956 0.65262 1.00000
  B9 B 0.27451 0.54902 0.46647 1.00000
  B10 B 0.72549 0.45098 0.53353 1.00000
  B11 B 0.72549 0.45098 0.96647 1.00000
  B12 B 0.27451 0.54902 0.03353 1.00000
  B13 B 0.36522 0.73044 0.15262 1.00000
  B14 B 0.63478 0.26956 0.84738 1.00000

获取直接链接