PaTl(HgO4)2

Alexandria ALEX

Alex-ID: agm004889337 · 空间群: I-4m2 (#119)

Alexandria Database API

基础信息

化学式

PaTl(HgO4)2

Alex-ID

agm004889337

元素数

位点数

空间群

I-4m2 (#119)

晶系

tetragonal

体积

190.57

Å³

晶胞参数 a

6.2793

晶胞参数 b

6.2793

晶胞参数 c

6.2793

α 角

109.88

β 角

109.88

γ 角

108.66

组成

元素组成（原子分数）

组成信息

化学式

PaTl(HgO4)2

1.00 · 8.3%

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.3858

eV/atom

形成能

-1.3223

eV/atom

校正后总能量

-68.1204

原始总能量

-62.5020

电子结构

间接带隙

0.0000

直接带隙

0.0156

费米能级态密度

4.3653

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_291_spg119

分解产物

HgO5 Tl2O3 Pa2HgO6 HgO

计算时间

2023-01-03 04:29:55.150658

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: agm004889337).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm004889337
data_agm004889337
_cell_length_a     6.27933
_cell_length_b     6.27933
_cell_length_c     6.27933
_cell_angle_alpha  109.87749
_cell_angle_beta   109.87749
_cell_angle_gamma  108.66171
_cell_volume       190.56972
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.25000 0.75000 0.50000 1.00000
  Hg1 Hg 0.75000 0.25000 0.50000 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
  O1 O 0.32381 0.01174 0.31207 1.00000
  O2 O 0.26308 0.43474 0.17166 1.00000
  O3 O 0.26308 0.09142 0.82834 1.00000
  O4 O 0.69967 0.01174 0.68793 1.00000
  O5 O 0.90858 0.73692 0.17166 1.00000
  O6 O 0.98826 0.30033 0.31207 1.00000
  O7 O 0.98826 0.67619 0.68793 1.00000
  O8 O 0.56526 0.73692 0.82834 1.00000

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