Th5(ReHg)2

Alexandria ALEX

Alex-ID: agm005565009 · 空间群: Cmce (#64)

Alexandria Database API

基础信息

化学式

Th5(ReHg)2

Alex-ID

agm005565009

元素数

位点数

空间群

Cmce (#64)

晶系

orthorhombic

体积

507.61

Å³

晶胞参数 a

7.8842

晶胞参数 b

7.9688

晶胞参数 c

8.9898

α 角

90.00

β 角

63.99

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Th5(ReHg)2

10.00 · 55.6%

4.00 · 22.2%

能量与稳定性

凸包上方能量

0.0121

eV/atom

形成能

-0.1328

eV/atom

校正后总能量

-127.8496

原始总能量

-127.8496

电子结构

间接带隙

0.0000

直接带隙

0.0099

费米能级态密度

14.2939

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C5_567_spg64

分解产物

Th5Re2Hg ThRe2 ThHg

计算时间

2023-06-03 08:18:21.406318

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: agm005565009).

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

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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 agm005565009
data_agm005565009
_cell_length_a     7.88418
_cell_length_b     7.96879
_cell_length_c     8.98979
_cell_angle_alpha  90.00000
_cell_angle_beta   63.99132
_cell_angle_gamma  90.00000
_cell_volume       507.60552
_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
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.50000 0.50000 0.00000 1.00000
  Th3 Th 0.45423 0.16221 0.76733 1.00000
  Th4 Th 0.77844 0.83779 0.76733 1.00000
  Th5 Th 0.27844 0.66221 0.76733 1.00000
  Th6 Th 0.95423 0.33779 0.76733 1.00000
  Th7 Th 0.54577 0.83779 0.23267 1.00000
  Th8 Th 0.22156 0.16221 0.23267 1.00000
  Th9 Th 0.72156 0.33779 0.23267 1.00000
  Th10 Th 0.04577 0.66221 0.23267 1.00000
  Re1 Re 0.13621 0.36454 1.00000 1.00000
  Re2 Re 0.86379 0.63546 0.00000 1.00000
  Re3 Re 0.36379 0.86454 0.00000 1.00000
  Re4 Re 0.63621 0.13546 1.00000 1.00000
  Hg1 Hg 0.21456 0.00000 0.57088 1.00000
  Hg2 Hg 0.71456 0.50000 0.57088 1.00000
  Hg3 Hg 0.78544 0.00000 0.42912 1.00000
  Hg4 Hg 0.28544 0.50000 0.42912 1.00000

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