Ce6HgIr2

Alexandria ALEX

Alex-ID: agm005677999 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ce6HgIr2

Alex-ID

agm005677999

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

221.76

Å³

晶胞参数 a

4.7345

晶胞参数 b

5.7466

晶胞参数 c

8.9741

α 角

94.22

β 角

90.00

γ 角

114.33

组成

元素组成（原子分数）

组成信息

化学式

Ce6HgIr2

6.00 · 66.7%

1.00 · 11.1%

2.00 · 22.2%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.4533

eV/atom

校正后总能量

-57.7658

原始总能量

-57.7658

电子结构

间接带隙

0.0000

直接带隙

0.0016

费米能级态密度

19.6835

总磁矩

1.6789

μB

其他信息

原型 ID

AB2C6_951_spg12

分解产物

Ce6HgIr2

计算时间

2023-07-06 18:08:09.145963

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: agm005677999).

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 agm005677999
data_agm005677999
_cell_length_a     4.73449
_cell_length_b     5.74659
_cell_length_c     8.97414
_cell_angle_alpha  94.21747
_cell_angle_beta   90.00005
_cell_angle_gamma  114.32664
_cell_volume       221.75674
_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
  Ce1 Ce 0.06495 0.12990 0.85991 1.00000
  Ce2 Ce 0.60193 0.20386 0.17405 1.00000
  Ce3 Ce 0.39807 0.79614 0.82595 1.00000
  Ce4 Ce 0.70431 0.40862 0.58853 1.00000
  Ce5 Ce 0.29569 0.59138 0.41147 1.00000
  Ce6 Ce 0.93505 0.87010 0.14009 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.73721 0.47443 0.88455 1.00000
  Ir2 Ir 0.26279 0.52557 0.11545 1.00000

获取直接链接