Th5UTc6

Alexandria ALEX

Alex-ID: agm006136017 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Th5UTc6

Alex-ID

agm006136017

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

266.91

Å³

晶胞参数 a

4.3783

晶胞参数 b

7.4474

晶胞参数 c

10.4571

α 角

54.11

β 角

78.02

γ 角

90.11

组成

元素组成（原子分数）

组成信息

化学式

Th5UTc6

1.00 · 8.3%

6.00 · 50.0%

5.00 · 41.7%

能量与稳定性

凸包上方能量

0.0871

eV/atom

形成能

-0.1105

eV/atom

校正后总能量

-111.9221

原始总能量

-111.9221

电子结构

间接带隙

0.0000

直接带隙

0.0008

费米能级态密度

12.3778

总磁矩

0.0000

μB

其他信息

原型 ID

AB5C6_157_spg12

分解产物

Th2UTc3 Th7Tc3 ThTc2

计算时间

2023-09-10 18:21:26.012934

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: agm006136017).

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 agm006136017
data_agm006136017
_cell_length_a     4.37830
_cell_length_b     7.44744
_cell_length_c     10.45711
_cell_angle_alpha  54.10686
_cell_angle_beta   78.02336
_cell_angle_gamma  90.11328
_cell_volume       266.90723
_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 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.87217 0.57942 0.25694 1.00000
  Tc2 Tc 0.86258 0.05127 0.27451 1.00000
  Tc3 Tc 0.50266 0.80193 0.99714 1.00000
  Tc4 Tc 0.49734 0.19807 0.00286 1.00000
  Tc5 Tc 0.13742 0.94873 0.72549 1.00000
  Tc6 Tc 0.12783 0.42058 0.74306 1.00000
  Th1 Th 0.67451 0.25343 0.65112 1.00000
  Th2 Th 0.32838 0.24988 0.34375 1.00000
  Th3 Th 0.00000 0.50000 0.00000 1.00000
  Th4 Th 0.67162 0.75012 0.65625 1.00000
  Th5 Th 0.32549 0.74657 0.34888 1.00000

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