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ThH7(PtAu)2

Alexandria ALEX

Alex-ID: agm006467390 · 空间群: Imm2 (#44)

基础信息

化学式
ThH7(PtAu)2
Alex-ID
agm006467390
元素数
4
位点数
12
空间群
Imm2 (#44)
晶系
orthorhombic
体积
130.34
ų
晶胞参数 a
7.4327
Å
晶胞参数 b
7.4327
Å
晶胞参数 c
7.4327
Å
α 角
151.94
°
β 角
137.31
°
γ 角
51.87
°

组成

元素组成(原子分数)
组成信息
化学式
ThH7(PtAu)2
Th
1.00 · 8.3%
H
7.00 · 58.3%
Pt
2.00 · 16.7%
Au
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1684
eV/atom
形成能
-0.1819
eV/atom
校正后总能量
-51.0136
eV
原始总能量
-51.0136
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.7234
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D7_10_spg44

分解产物

Th4H15 Th14Au51 H6Au Th(HPt)3

计算时间

2024-02-29 07:44:01.914672

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: agm006467390).

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 agm006467390
data_agm006467390
_cell_length_a     7.43268
_cell_length_b     7.43268
_cell_length_c     7.43268
_cell_angle_alpha  151.94267
_cell_angle_beta   137.30625
_cell_angle_gamma  51.86868
_cell_volume       130.33537
_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 0.53821 0.50000 0.03821 1.00000
  H1 H 0.45290 0.09541 0.35749 1.00000
  H2 H 0.81543 0.76377 0.05165 1.00000
  H3 H 0.93522 0.40024 0.53499 1.00000
  H4 H 0.26208 0.90459 0.35749 1.00000
  H5 H 0.28788 0.23623 0.05165 1.00000
  H6 H 0.13475 0.59976 0.53499 1.00000
  H7 H 0.82695 0.00000 0.82695 1.00000
  Pt1 Pt 0.14176 0.10613 0.03563 1.00000
  Pt2 Pt 0.92950 0.89387 0.03563 1.00000
  Au1 Au 0.79434 0.20686 0.58748 1.00000
  Au2 Au 0.38062 0.79314 0.58748 1.00000
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