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Tc2HgPbO8

Alexandria ALEX

Alex-ID: agm004875415 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Tc2HgPbO8
Alex-ID
agm004875415
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
278.57
ų
晶胞参数 a
6.5059
Å
晶胞参数 b
6.5303
Å
晶胞参数 c
8.8132
Å
α 角
60.42
°
β 角
68.34
°
γ 角
60.12
°

组成

元素组成（原子分数）
组成信息
化学式
Tc2HgPbO8
Tc
2.00 · 16.7%
Hg
1.00 · 8.3%
Pb
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0565
eV/atom
形成能
-1.6923
eV/atom
校正后总能量
-84.7747
eV
原始总能量
-79.1564
eV

电子结构

间接带隙
0.9084
eV
直接带隙
0.9084
eV
费米能级态密度
-0.0692
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_305_spg12

分解产物

Tc2PbO8 Hg

计算时间

2023-01-07 17:48:17.477028

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: agm004875415).

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 agm004875415
data_agm004875415
_cell_length_a     6.50595
_cell_length_b     6.53031
_cell_length_c     8.81324
_cell_angle_alpha  60.42265
_cell_angle_beta   68.33983
_cell_angle_gamma  60.12335
_cell_volume       278.57171
_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
  Tc1 Tc 0.30168 0.27005 0.12660 1.00000
  Tc2 Tc 0.69832 0.72995 0.87340 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.86166 0.47850 0.79817 1.00000
  O2 O 0.65239 0.59465 0.10056 1.00000
  O3 O 0.13834 0.52150 0.20183 1.00000
  O4 O 0.34761 0.40535 0.89944 1.00000
  O5 O 0.58465 0.07997 0.19389 1.00000
  O6 O 0.41535 0.92003 0.80611 1.00000
  O7 O 0.14148 0.07997 0.19389 1.00000
  O8 O 0.85852 0.92003 0.80611 1.00000
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