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Th3Au2Se

Alexandria ALEX

Alex-ID: agm005690668 · 空间群: C2/c (#15)

基础信息

化学式
Th3Au2Se
Alex-ID
agm005690668
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
332.71
ų
晶胞参数 a
7.3482
Å
晶胞参数 b
7.1356
Å
晶胞参数 c
7.1356
Å
α 角
113.42
°
β 角
97.78
°
γ 角
97.78
°

组成

元素组成(原子分数)
组成信息
化学式
Th3Au2Se
Th
6.00 · 50.0%
Au
4.00 · 33.3%
Se
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0910
eV/atom
形成能
-0.8408
eV/atom
校正后总能量
-74.7140
eV
原始总能量
-74.7139
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0126
eV
费米能级态密度
10.9952
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_5_spg15

分解产物

Th4AuSe3 ThAu

计算时间

2023-08-24 21:38:23.968388

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: agm005690668).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005690668
data_agm005690668
_cell_length_a     7.34821
_cell_length_b     7.13559
_cell_length_c     7.13559
_cell_angle_alpha  113.41934
_cell_angle_beta   97.78183
_cell_angle_gamma  97.78182
_cell_volume       332.71419
_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 0.03320 0.18990 0.36519 1.00000
  Th2 Th 0.53320 0.36519 0.18990 1.00000
  Th3 Th 0.00000 0.50000 0.00000 1.00000
  Th4 Th 0.96680 0.81010 0.63481 1.00000
  Th5 Th 0.50000 0.00000 0.50000 1.00000
  Th6 Th 0.46680 0.63481 0.81010 1.00000
  Au1 Au 0.25000 0.94505 0.05495 1.00000
  Au2 Au 0.25000 0.21763 0.78237 1.00000
  Au3 Au 0.75000 0.05495 0.94505 1.00000
  Au4 Au 0.75000 0.78237 0.21763 1.00000
  Se1 Se 0.25000 0.59345 0.40655 1.00000
  Se2 Se 0.75000 0.40655 0.59345 1.00000
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