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Er6Zn2S3

Alexandria ALEX

Alex-ID: agm005602652 · 空间群: C2/m (#12)

基础信息

化学式
Er6Zn2S3
Alex-ID
agm005602652
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
258.15
ų
晶胞参数 a
6.6261
Å
晶胞参数 b
6.6117
Å
晶胞参数 c
7.1668
Å
α 角
81.01
°
β 角
71.82
°
γ 角
59.93
°

组成

元素组成(原子分数)
组成信息
化学式
Er6Zn2S3
Er
6.00 · 54.5%
Zn
2.00 · 18.2%
S
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.1015
eV/atom
形成能
-1.2904
eV/atom
校正后总能量
-56.5102
eV
原始总能量
-54.5198
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0117
eV
费米能级态密度
7.2538
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C6_239_spg12

分解产物

Er2Zn Er6ZnS4 ErZn

计算时间

2023-06-13 00:00:45.569867

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: agm005602652).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005602652
data_agm005602652
_cell_length_a     6.62606
_cell_length_b     6.61172
_cell_length_c     7.16679
_cell_angle_alpha  81.00510
_cell_angle_beta   71.81920
_cell_angle_gamma  59.92825
_cell_volume       258.14819
_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 0.41521 0.67382 0.76046 1.00000
  Er2 Er 0.73759 1.00000 0.76984 1.00000
  Er3 Er 0.08902 0.32618 0.76046 1.00000
  Er4 Er 0.26241 0.00000 0.23016 1.00000
  Er5 Er 0.58479 0.32618 0.23954 1.00000
  Er6 Er 0.91098 0.67382 0.23954 1.00000
  Zn1 Zn 0.16269 0.67462 0.50000 1.00000
  Zn2 Zn 0.83731 0.32538 0.50000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.32905 0.34191 0.00000 1.00000
  S3 S 0.67095 0.65809 1.00000 1.00000
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