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PaTc(HgO4)2

Alexandria ALEX

Alex-ID: agm004906166 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
PaTc(HgO4)2
Alex-ID
agm004906166
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
185.70
ų
晶胞参数 a
5.3323
Å
晶胞参数 b
5.3232
Å
晶胞参数 c
6.5892
Å
α 角
86.80
°
β 角
86.74
°
γ 角
94.91
°

组成

元素组成（原子分数）
组成信息
化学式
PaTc(HgO4)2
Pa
1.00 · 8.3%
Tc
1.00 · 8.3%
Hg
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1130
eV/atom
形成能
-1.9638
eV/atom
校正后总能量
-83.8183
eV
原始总能量
-78.2000
eV

电子结构

间接带隙
0.5868
eV
直接带隙
0.5868
eV
费米能级态密度
-0.0600
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_299_spg10

分解产物

Tc2HgO8 Tc2Hg5O12 Pa2O5

计算时间

2023-01-07 15:51:08.710576

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: agm004906166).

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 agm004906166
data_agm004906166
_cell_length_a     5.33233
_cell_length_b     5.32319
_cell_length_c     6.58917
_cell_angle_alpha  86.80010
_cell_angle_beta   86.74229
_cell_angle_gamma  94.91181
_cell_volume       185.69882
_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 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.48660 0.48683 0.75709 1.00000
  Hg2 Hg 0.51340 0.51317 0.24291 1.00000
  O1 O 0.15771 0.83403 0.22042 1.00000
  O2 O 0.73791 0.73859 0.01460 1.00000
  O3 O 0.83507 0.15875 0.22066 1.00000
  O4 O 0.84229 0.16597 0.77958 1.00000
  O5 O 0.26209 0.26141 0.98540 1.00000
  O6 O 0.16493 0.84125 0.77934 1.00000
  O7 O 0.71240 0.71296 0.52844 1.00000
  O8 O 0.28760 0.28704 0.47156 1.00000
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