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ThH6Pt5

Alexandria ALEX

Alex-ID: agm006576216 · 空间群: P-1 (#2)

基础信息

化学式
ThH6Pt5
Alex-ID
agm006576216
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
138.52
ų
晶胞参数 a
5.3030
Å
晶胞参数 b
5.5353
Å
晶胞参数 c
5.0940
Å
α 角
95.97
°
β 角
84.68
°
γ 角
111.07
°

组成

元素组成(原子分数)
组成信息
化学式
ThH6Pt5
Th
1.00 · 8.3%
H
6.00 · 50.0%
Pt
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.1540
eV/atom
形成能
-0.2641
eV/atom
校正后总能量
-60.4704
eV
原始总能量
-60.4704
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0946
eV
费米能级态密度
3.5374
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_340_spg12

分解产物

Th(HPt)3 ThPt5 H3Pt

计算时间

2024-02-28 16:51:14.117310

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: agm006576216).

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 agm006576216
data_agm006576216
_cell_length_a     5.30304
_cell_length_b     5.53526
_cell_length_c     5.09400
_cell_angle_alpha  95.97366
_cell_angle_beta   84.67632
_cell_angle_gamma  111.07429
_cell_volume       138.52187
_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 0.00000 1.00000
  H1 H 0.29146 0.43161 0.76904 1.00000
  H2 H 0.58361 0.15247 0.19410 1.00000
  H3 H 0.70026 0.59022 0.69624 1.00000
  H4 H 0.29974 0.40978 0.30376 1.00000
  H5 H 0.41639 0.84753 0.80590 1.00000
  H6 H 0.70854 0.56839 0.23096 1.00000
  Pt1 Pt 0.31122 0.63002 0.06089 1.00000
  Pt2 Pt 0.03973 0.27423 0.53158 1.00000
  Pt3 Pt 0.50000 0.00000 0.50000 1.00000
  Pt4 Pt 0.96027 0.72577 0.46842 1.00000
  Pt5 Pt 0.68878 0.36998 0.93911 1.00000
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