Tm2UC3

Alexandria ALEX

Alex-ID: agm034786071 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Tm2UC3

Alex-ID

agm034786071

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

371.96

Å³

晶胞参数 a

11.7394

晶胞参数 b

11.1941

晶胞参数 c

6.0960

α 角

79.59

β 角

69.70

γ 角

30.71

组成

元素组成（原子分数）

组成信息

化学式

Tm2UC3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0035

eV/atom

形成能

-0.3553

eV/atom

校正后总能量

-200.1393

原始总能量

-200.1393

电子结构

间接带隙

0.0610

直接带隙

0.1606

费米能级态密度

5.6286

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_2914_spg15

分解产物

Tm2UC3

计算时间

2025-04-15 04:37:28

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: agm034786071).

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 agm034786071
data_agm034786071
_cell_length_a     11.73938
_cell_length_b     11.19413
_cell_length_c     6.09596
_cell_angle_alpha  79.59171
_cell_angle_beta   69.69585
_cell_angle_gamma  30.71244
_cell_volume       371.95554
_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
  Tm1 Tm 0.49917 0.49917 0.00083 1.00000
  Tm2 Tm 0.91745 0.91745 0.08255 1.00000
  Tm3 Tm 0.33255 0.33255 0.16745 1.00000
  Tm4 Tm 0.75083 0.75083 0.24917 1.00000
  Tm5 Tm 0.24917 0.24917 0.75083 1.00000
  Tm6 Tm 0.16745 0.16745 0.33255 1.00000
  Tm7 Tm 0.08255 0.08255 0.91745 1.00000
  Tm8 Tm 0.00083 0.00083 0.49917 1.00000
  U1 U 0.41648 0.41648 0.58352 1.00000
  U2 U 0.83352 0.83352 0.66648 1.00000
  U3 U 0.66648 0.66648 0.83352 1.00000
  U4 U 0.58352 0.58352 0.41648 1.00000
  C1 C 0.16234 0.66075 0.36354 1.00000
  C2 C 0.66075 0.16234 0.81337 1.00000
  C3 C 0.08766 0.58925 0.88646 1.00000
  C4 C 0.58925 0.08766 0.43663 1.00000
  C5 C 0.97747 0.52253 0.52253 1.00000
  C6 C 0.52253 0.97747 0.97747 1.00000
  C7 C 0.43663 0.88646 0.58925 1.00000
  C8 C 0.88646 0.43663 0.08766 1.00000
  C9 C 0.81337 0.36354 0.66075 1.00000
  C10 C 0.36354 0.81337 0.16234 1.00000
  C11 C 0.27253 0.72747 0.72747 1.00000
  C12 C 0.72747 0.27253 0.27253 1.00000

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