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Te2H2Pt5

Alexandria ALEX

Alex-ID: agm006347292 · 空间群: C2/m (#12)

基础信息

化学式
Te2H2Pt5
Alex-ID
agm006347292
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
307.82
ų
晶胞参数 a
5.6167
Å
晶胞参数 b
5.6167
Å
晶胞参数 c
11.1818
Å
α 角
69.32
°
β 角
69.32
°
γ 角
86.78
°

组成

元素组成(原子分数)
组成信息
化学式
Te2H2Pt5
Te
4.00 · 22.2%
H
4.00 · 22.2%
Pt
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1785
eV/atom
形成能
0.0097
eV/atom
校正后总能量
-86.2307
eV
原始总能量
-86.2307
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0070
eV
费米能级态密度
10.1273
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_1689_spg12

分解产物

H3Pt Pt TePt

计算时间

2024-02-26 11:05:41

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: agm006347292).

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 agm006347292
data_agm006347292
_cell_length_a     5.61666
_cell_length_b     5.61666
_cell_length_c     11.18177
_cell_angle_alpha  69.32192
_cell_angle_beta   69.32192
_cell_angle_gamma  86.78169
_cell_volume       307.81634
_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
  Te1 Te 0.37296 0.88040 0.68544 1.00000
  Te2 Te 0.62704 0.11960 0.31456 1.00000
  Te3 Te 0.88040 0.37296 0.68544 1.00000
  Te4 Te 0.11960 0.62704 0.31456 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.50000 0.50000 0.00000 1.00000
  H3 H 0.87203 0.87203 0.56692 1.00000
  H4 H 0.12797 0.12797 0.43308 1.00000
  Pt1 Pt 0.80755 0.19245 0.50000 1.00000
  Pt2 Pt 0.19245 0.80755 0.50000 1.00000
  Pt3 Pt 0.43951 0.93419 0.90635 1.00000
  Pt4 Pt 0.93419 0.43951 0.90635 1.00000
  Pt5 Pt 0.56049 0.06581 0.09365 1.00000
  Pt6 Pt 0.06581 0.56049 0.09365 1.00000
  Pt7 Pt 0.94631 0.94631 0.86629 1.00000
  Pt8 Pt 0.44858 0.44858 0.86028 1.00000
  Pt9 Pt 0.05369 0.05369 0.13371 1.00000
  Pt10 Pt 0.55142 0.55142 0.13972 1.00000
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