Th5Ga4(Ge2Au)2

Alexandria ALEX

Alex-ID: agm009591302 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式

Th5Ga4(Ge2Au)2

Alex-ID

agm009591302

元素数

位点数

空间群

Amm2 (#38)

晶系

orthorhombic

体积

341.79

Å³

晶胞参数 a

18.8551

晶胞参数 b

18.8551

晶胞参数 c

4.1564

α 角

90.00

β 角

90.00

γ 角

166.63

组成

元素组成（原子分数）

组成信息

化学式

Th5Ga4(Ge2Au)2

5.00 · 33.3%

4.00 · 26.7%

2.00 · 13.3%

能量与稳定性

凸包上方能量

0.0412

eV/atom

形成能

-0.6367

eV/atom

校正后总能量

-83.8033

原始总能量

-83.8033

电子结构

间接带隙

0.0000

直接带隙

0.0473

费米能级态密度

8.5409

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C4D5_0_spg38

分解产物

ThGeAu ThGe2 ThGa2

计算时间

2024-03-25 19:53:31.059559

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: agm009591302).

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 agm009591302
data_agm009591302
_cell_length_a     18.85512
_cell_length_b     18.85512
_cell_length_c     4.15635
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  166.62587
_cell_volume       341.79256
_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 0.99728 0.00272 0.00000 1.00000
  Th2 Th 0.60147 0.39853 0.00000 1.00000
  Th3 Th 0.20102 0.79898 0.00000 1.00000
  Th4 Th 0.80075 0.19925 0.00000 1.00000
  Th5 Th 0.39899 0.60101 0.00000 1.00000
  Ga1 Ga 0.26703 0.73297 0.50000 1.00000
  Ga2 Ga 0.86614 0.13386 0.50000 1.00000
  Ga3 Ga 0.46594 0.53406 0.50000 1.00000
  Ga4 Ga 0.53222 0.46778 0.50000 1.00000
  Ge1 Ge 0.13359 0.86641 0.50000 1.00000
  Ge2 Ge 0.73578 0.26422 0.50000 1.00000
  Ge3 Ge 0.33359 0.66641 0.50000 1.00000
  Ge4 Ge 0.93292 0.06708 0.50000 1.00000
  Au1 Au 0.06556 0.93444 0.50000 1.00000
  Au2 Au 0.66821 0.33179 0.50000 1.00000

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