Th2(Al3Rh)3

Alexandria ALEX

Alex-ID: agm005630366 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Th2(Al3Rh)3

Alex-ID

agm005630366

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

489.69

Å³

晶胞参数 a

7.7080

晶胞参数 b

7.7080

晶胞参数 c

10.5235

α 角

89.93

β 角

111.37

γ 角

120.28

组成

元素组成（原子分数）

组成信息

化学式

Th2(Al3Rh)3

4.00 · 14.3%

18.00 · 64.3%

6.00 · 21.4%

能量与稳定性

凸包上方能量

0.0015

eV/atom

形成能

-0.7854

eV/atom

校正后总能量

-163.2096

原始总能量

-163.2096

电子结构

间接带隙

0.0000

直接带隙

0.0438

费米能级态密度

1.9441

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C9_16_spg15

分解产物

Th2(Al3Rh)3

计算时间

2023-06-13 22:17:58.172822

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: agm005630366).

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 agm005630366
data_agm005630366
_cell_length_a     7.70799
_cell_length_b     7.70799
_cell_length_c     10.52348
_cell_angle_alpha  89.92831
_cell_angle_beta   111.36919
_cell_angle_gamma  120.28071
_cell_volume       489.69434
_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
  Th1 Th 0.33562 0.24764 0.75033 1.00000
  Th2 Th 0.66438 0.75236 0.24967 1.00000
  Th3 Th 0.99731 0.58528 0.74967 1.00000
  Th4 Th 0.00269 0.41472 0.25033 1.00000
  Al1 Al 0.46216 0.91973 0.74735 1.00000
  Al2 Al 0.53784 0.08027 0.25265 1.00000
  Al3 Al 0.67238 0.71481 0.75265 1.00000
  Al4 Al 0.32762 0.28519 0.24735 1.00000
  Al5 Al 0.45404 0.64652 0.92597 1.00000
  Al6 Al 0.54596 0.35348 0.07403 1.00000
  Al7 Al 0.22056 0.52807 0.57403 1.00000
  Al8 Al 0.77944 0.47193 0.42597 1.00000
  Al9 Al 0.87635 0.12635 0.75000 1.00000
  Al10 Al 0.12365 0.87365 0.25000 1.00000
  Al11 Al 0.13304 0.98506 0.95158 1.00000
  Al12 Al 0.86696 0.01494 0.04842 1.00000
  Al13 Al 0.53347 0.18146 0.54842 1.00000
  Al14 Al 0.46653 0.81854 0.45158 1.00000
  Al15 Al 0.87589 0.85823 0.57206 1.00000
  Al16 Al 0.12411 0.14177 0.42794 1.00000
  Al17 Al 0.78617 0.30383 0.92794 1.00000
  Al18 Al 0.21383 0.69617 0.07206 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
  Rh3 Rh 0.84385 0.17256 0.49964 1.00000
  Rh4 Rh 0.15615 0.82744 0.50036 1.00000
  Rh5 Rh 0.17292 0.34420 0.00036 1.00000
  Rh6 Rh 0.82708 0.65580 0.99964 1.00000

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