Er6Hg2C

Alexandria ALEX

Alex-ID: agm017179065 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Er6Hg2C

Alex-ID

agm017179065

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

452.58

Å³

晶胞参数 a

6.8439

晶胞参数 b

6.8527

晶胞参数 c

11.8408

α 角

54.59

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Er6Hg2C

12.00 · 66.7%

4.00 · 22.2%

2.00 · 11.1%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.3728

eV/atom

校正后总能量

-81.3569

原始总能量

-81.3569

电子结构

间接带隙

0.0000

直接带隙

0.0141

费米能级态密度

3.6595

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C6_464_spg1

分解产物

Er6Hg2C

计算时间

2024-09-25 20:04:29.635262

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: agm017179065).

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 agm017179065
data_agm017179065
_cell_length_a     6.84388
_cell_length_b     6.85273
_cell_length_c     11.84081
_cell_angle_alpha  54.58620
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       452.58365
_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
  Er1 Er 0.99823 0.17581 0.74391 1.00000
  Er2 Er 0.75062 0.30228 0.45812 1.00000
  Er3 Er 0.74147 0.70592 0.04197 1.00000
  Er4 Er 0.24147 0.29408 0.45803 1.00000
  Er5 Er 0.25062 0.69772 0.04188 1.00000
  Er6 Er 0.49823 0.82419 0.75609 1.00000
  Er7 Er 0.00177 0.82419 0.25609 1.00000
  Er8 Er 0.24938 0.69772 0.54188 1.00000
  Er9 Er 0.25853 0.29408 0.95803 1.00000
  Er10 Er 0.75853 0.70592 0.54197 1.00000
  Er11 Er 0.74938 0.30228 0.95812 1.00000
  Er12 Er 0.50177 0.17581 0.24391 1.00000
  Hg1 Hg 0.49509 0.73984 0.25082 1.00000
  Hg2 Hg 0.99509 0.26016 0.24918 1.00000
  Hg3 Hg 0.00491 0.73984 0.75082 1.00000
  Hg4 Hg 0.50491 0.26016 0.74918 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.00000 0.50000 0.50000 1.00000

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