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ThZnH7Pt2

Alexandria ALEX

Alex-ID: agm006756583 · 空间群: I-4m2 (#119)

基础信息

化学式
ThZnH7Pt2
Alex-ID
agm006756583
元素数
4
位点数
11
空间群
I-4m2 (#119)
晶系
tetragonal
体积
111.24
ų
晶胞参数 a
3.7131
Å
晶胞参数 b
3.7131
Å
晶胞参数 c
8.4781
Å
α 角
77.46
°
β 角
102.54
°
γ 角
89.98
°

组成

元素组成(原子分数)
组成信息
化学式
ThZnH7Pt2
Th
1.00 · 9.1%
Zn
1.00 · 9.1%
H
7.00 · 63.6%
Pt
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1223
eV/atom
形成能
-0.2835
eV/atom
校正后总能量
-46.6736
eV
原始总能量
-46.6736
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
2.3929
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D7_26_spg119

分解产物

Th(HPt)3 Th4H15 H2 ZnPt

计算时间

2025-05-27 06:20:06

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: agm006756583).

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 agm006756583
data_agm006756583
_cell_length_a     3.71307
_cell_length_b     3.71307
_cell_length_c     8.47813
_cell_angle_alpha  77.45695
_cell_angle_beta   102.54305
_cell_angle_gamma  89.97747
_cell_volume       111.23513
_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 0.49943 0.49943 0.50000 1.00000
  Zn1 Zn 0.25017 0.25017 0.00000 1.00000
  H1 H 0.39137 0.10701 0.28373 1.00000
  H2 H 0.99953 0.99953 0.50000 1.00000
  H3 H 0.10701 0.39137 0.71627 1.00000
  H4 H 0.22690 0.77020 0.95852 1.00000
  H5 H 0.88266 0.61634 0.26568 1.00000
  H6 H 0.77020 0.22690 0.04148 1.00000
  H7 H 0.61634 0.88266 0.73432 1.00000
  Pt1 Pt 0.12020 0.87856 0.74221 1.00000
  Pt2 Pt 0.87856 0.12020 0.25779 1.00000
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