Er6Hg2TeSe3

Alexandria ALEX

Alex-ID: agm004604331 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Er6Hg2TeSe3

Alex-ID

agm004604331

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

305.62

Å³

晶胞参数 a

4.0054

晶胞参数 b

8.6576

晶胞参数 c

9.5986

α 角

109.68

β 角

102.04

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Er6Hg2TeSe3

6.00 · 50.0%

2.00 · 16.7%

1.00 · 8.3%

3.00 · 25.0%

能量与稳定性

凸包上方能量

0.0214

eV/atom

形成能

-1.2038

eV/atom

校正后总能量

-56.1575

原始总能量

-56.1575

电子结构

间接带隙

0.0000

直接带隙

0.0233

费米能级态密度

5.1904

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D6_166_spg12

分解产物

Er5HgSe4 ErHg Er2TeSe

计算时间

2022-06-29 07:05:02.189480

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: agm004604331).

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 agm004604331
data_agm004604331
_cell_length_a     4.00540
_cell_length_b     8.65761
_cell_length_c     9.59858
_cell_angle_alpha  109.67813
_cell_angle_beta   102.04298
_cell_angle_gamma  90.00000
_cell_volume       305.62165
_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 0.32466 0.88615 0.64932 1.00000
  Er2 Er 0.65641 0.62690 0.31283 1.00000
  Er3 Er 0.67534 0.11385 0.35068 1.00000
  Er4 Er 0.00848 0.27366 0.01696 1.00000
  Er5 Er 0.99152 0.72634 0.98304 1.00000
  Er6 Er 0.34359 0.37310 0.68717 1.00000
  Hg1 Hg 0.81555 0.61367 0.63110 1.00000
  Hg2 Hg 0.18445 0.38633 0.36890 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.84034 0.13614 0.68068 1.00000
  Se3 Se 0.15966 0.86386 0.31932 1.00000

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