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HgPtBr5

Alexandria ALEX

Alex-ID: agm005792011 · 空间群: C2/c (#15)

基础信息

化学式
HgPtBr5
Alex-ID
agm005792011
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
454.92
ų
晶胞参数 a
7.0451
Å
晶胞参数 b
7.0451
Å
晶胞参数 c
10.4629
Å
α 角
105.15
°
β 角
113.62
°
γ 角
90.97
°

组成

元素组成(原子分数)
组成信息
化学式
HgPtBr5
Hg
2.00 · 14.3%
Pt
2.00 · 14.3%
Br
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.0235
eV/atom
形成能
-0.2963
eV/atom
校正后总能量
-33.7750
eV
原始总能量
-33.7750
eV

电子结构

间接带隙
0.0392
eV
直接带隙
0.0433
eV
费米能级态密度
1.3154
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_258_spg15

分解产物

HgBr2 HgPtBr6 Pt

计算时间

2023-07-13 20:33:07.499208

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: agm005792011).

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 agm005792011
data_agm005792011
_cell_length_a     7.04510
_cell_length_b     7.04510
_cell_length_c     10.46294
_cell_angle_alpha  105.14967
_cell_angle_beta   113.61821
_cell_angle_gamma  90.96647
_cell_volume       454.91597
_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 0.70293 0.95293 0.25000 1.00000
  Hg2 Hg 0.29707 0.04707 0.75000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.26676 0.82513 0.14777 1.00000
  Br2 Br 0.22256 0.76591 0.48871 1.00000
  Br3 Br 0.32264 0.38101 0.64777 1.00000
  Br4 Br 0.99194 0.24194 0.25000 1.00000
  Br5 Br 0.27720 0.23385 0.01129 1.00000
  Br6 Br 0.72280 0.76615 0.98871 1.00000
  Br7 Br 0.00806 0.75806 0.75000 1.00000
  Br8 Br 0.67736 0.61899 0.35223 1.00000
  Br9 Br 0.77744 0.23409 0.51129 1.00000
  Br10 Br 0.73324 0.17487 0.85223 1.00000
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