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ThAs(H3Au)2

Alexandria ALEX

Alex-ID: agm008021998 · 空间群: C2/c (#15)

基础信息

化学式
ThAs(H3Au)2
Alex-ID
agm008021998
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
238.72
ų
晶胞参数 a
7.9669
Å
晶胞参数 b
7.9669
Å
晶胞参数 c
4.7147
Å
α 角
79.29
°
β 角
79.29
°
γ 角
120.62
°

组成

元素组成(原子分数)
组成信息
化学式
ThAs(H3Au)2
Th
2.00 · 10.0%
As
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.2798
eV/atom
形成能
-0.0835
eV/atom
校正后总能量
-77.8005
eV
原始总能量
-77.8005
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0692
eV
费米能级态密度
3.1258
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_684_spg15

分解产物

ThAsH Au H6Au

计算时间

2024-02-09 14:06:37

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: agm008021998).

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 agm008021998
data_agm008021998
_cell_length_a     7.96691
_cell_length_b     7.96691
_cell_length_c     4.71474
_cell_angle_alpha  79.29437
_cell_angle_beta   79.29437
_cell_angle_gamma  120.62260
_cell_volume       238.71992
_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 0.82261 0.17739 0.75000 1.00000
  Th2 Th 0.17739 0.82261 0.25000 1.00000
  As1 As 0.32900 0.67100 0.75000 1.00000
  As2 As 0.67100 0.32900 0.25000 1.00000
  H1 H 0.32093 0.96555 0.66126 1.00000
  H2 H 0.03445 0.67907 0.83874 1.00000
  H3 H 0.67907 0.03445 0.33874 1.00000
  H4 H 0.96555 0.32093 0.16126 1.00000
  H5 H 0.21005 0.32866 0.46309 1.00000
  H6 H 0.67134 0.78995 0.03691 1.00000
  H7 H 0.78995 0.67134 0.53691 1.00000
  H8 H 0.32866 0.21005 0.96309 1.00000
  H9 H 0.52634 0.12146 0.07240 1.00000
  H10 H 0.87854 0.47366 0.42760 1.00000
  H11 H 0.47366 0.87854 0.92760 1.00000
  H12 H 0.12146 0.52634 0.57240 1.00000
  Au1 Au 0.15190 0.26928 0.11198 1.00000
  Au2 Au 0.73072 0.84810 0.38802 1.00000
  Au3 Au 0.84810 0.73072 0.88802 1.00000
  Au4 Au 0.26928 0.15190 0.61198 1.00000
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