Th8Ni4Hg

Alexandria ALEX

Alex-ID: agm097709706 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式

Th8Ni4Hg

Alex-ID

agm097709706

元素数

位点数

空间群

Pm (#6)

晶系

monoclinic

体积

332.20

Å³

晶胞参数 a

3.7775

晶胞参数 b

9.6434

晶胞参数 c

9.5498

α 角

107.27

β 角

90.01

γ 角

89.99

组成

元素组成（原子分数）

组成信息

化学式

Th8Ni4Hg

8.00 · 61.5%

4.00 · 30.8%

1.00 · 7.7%

能量与稳定性

凸包上方能量

0.1177

eV/atom

形成能

-0.1999

eV/atom

校正后总能量

-85.4745

原始总能量

-85.4745

电子结构

间接带隙

0.0000

直接带隙

0.0141

费米能级态密度

15.4823

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C8_1192_spg6

分解产物

Th7Ni3 Th2Ni2Hg Th

计算时间

2025-06-22 08:18:01

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: agm097709706).

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 agm097709706
data_agm097709706
_cell_length_a     3.77747
_cell_length_b     9.64342
_cell_length_c     9.54983
_cell_angle_alpha  107.26930
_cell_angle_beta   90.00683
_cell_angle_gamma  89.99499
_cell_volume       332.19612
_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 0.73095 0.25020 0.46390 1.00000
  Th2 Th 0.73068 0.13485 0.81844 1.00000
  Th3 Th 0.73091 0.59670 0.38634 1.00000
  Th4 Th 0.73068 0.72713 0.78241 1.00000
  Th5 Th 0.23075 0.32172 0.15010 1.00000
  Th6 Th 0.23069 0.42391 0.80769 1.00000
  Th7 Th 0.23069 0.74417 0.13306 1.00000
  Th8 Th 0.23065 0.91096 0.54064 1.00000
  Ni1 Ni 0.23078 0.95017 0.88501 1.00000
  Ni2 Ni 0.73059 0.91839 0.33815 1.00000
  Ni3 Ni 0.73078 0.50017 0.03821 1.00000
  Ni4 Ni 0.23120 0.49493 0.54405 1.00000
  Hg1 Hg 0.73067 0.02671 0.11199 1.00000

获取直接链接