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ThPaAu4

Alexandria ALEX

Alex-ID: agm005778201 · 空间群: Immm (#71)

基础信息

化学式
ThPaAu4
Alex-ID
agm005778201
元素数
3
位点数
6
空间群
Immm (#71)
晶系
orthorhombic
体积
132.25
ų
晶胞参数 a
4.8179
Å
晶胞参数 b
5.8368
Å
晶胞参数 c
5.8369
Å
α 角
68.39
°
β 角
65.62
°
γ 角
65.62
°

组成

元素组成(原子分数)
组成信息
化学式
ThPaAu4
Th
1.00 · 16.7%
Pa
1.00 · 16.7%
Au
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.0156
eV/atom
形成能
-0.5826
eV/atom
校正后总能量
-33.5260
eV
原始总能量
-33.5260
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0085
eV
费米能级态密度
5.6398
总磁矩
1.1220
μB

其他信息

原型 ID

ABC4_1196_spg71

分解产物

ThAu2 PaAu2

计算时间

2023-07-27 04:08:04.155705

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: agm005778201).

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 agm005778201
data_agm005778201
_cell_length_a     4.81794
_cell_length_b     5.83684
_cell_length_c     5.83687
_cell_angle_alpha  68.38528
_cell_angle_beta   65.62441
_cell_angle_gamma  65.62429
_cell_volume       132.24655
_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 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.00000 0.50000 0.00000 1.00000
  Au1 Au 0.66649 0.57761 0.58942 1.00000
  Au2 Au 0.33351 0.42239 0.41058 1.00000
  Au3 Au 0.33352 0.91051 0.92245 1.00000
  Au4 Au 0.66648 0.08949 0.07755 1.00000
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