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Hg(Te2Pt)2

Alexandria ALEX

Alex-ID: agm096717040 · 空间群: P2/m (#10)

基础信息

化学式
Hg(Te2Pt)2
Alex-ID
agm096717040
元素数
3
位点数
7
空间群
P2/m (#10)
晶系
monoclinic
体积
186.55
ų
晶胞参数 a
4.0699
Å
晶胞参数 b
5.5578
Å
晶胞参数 c
8.4131
Å
α 角
78.61
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Hg(Te2Pt)2
Hg
1.00 · 14.3%
Te
4.00 · 57.1%
Pt
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0862
eV/atom
形成能
-0.2480
eV/atom
校正后总能量
-26.8400
eV
原始总能量
-26.8400
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0040
eV
费米能级态密度
2.2563
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_179_spg10

分解产物

Te2Pt Hg

计算时间

2025-04-11 13:45:26

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: agm096717040).

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 agm096717040
data_agm096717040
_cell_length_a     4.06990
_cell_length_b     5.55777
_cell_length_c     8.41306
_cell_angle_alpha  78.61361
_cell_angle_beta   89.99954
_cell_angle_gamma  89.99805
_cell_volume       186.55407
_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
  Hg1 Hg 0.00000 0.50005 0.99999 1.00000
  Te1 Te 0.49994 0.15075 0.79551 1.00000
  Te2 Te 1.00000 0.31491 0.39398 1.00000
  Te3 Te 0.00000 0.68502 0.60602 1.00000
  Te4 Te 0.50005 0.84927 0.20449 1.00000
  Pt1 Pt 1.00000 0.00002 0.00001 1.00000
  Pt2 Pt 0.50000 0.99998 0.50000 1.00000
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