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Er6CuSe2S3

Alexandria ALEX

Alex-ID: agm004635497 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Er6CuSe2S3
Alex-ID
agm004635497
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
261.42
ų
晶胞参数 a
6.8605
Å
晶胞参数 b
6.8605
Å
晶胞参数 c
6.8107
Å
α 角
99.71
°
β 角
99.71
°
γ 角
119.97
°

组成

元素组成（原子分数）
组成信息
化学式
Er6CuSe2S3
Er
6.00 · 50.0%
Cu
1.00 · 8.3%
Se
2.00 · 16.7%
S
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0311
eV/atom
形成能
-1.7504
eV/atom
校正后总能量
-71.9052
eV
原始总能量
-69.9148
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.4263
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

Er2SeS Er2CuS

计算时间

2022-06-29 22:43:41.375327

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: agm004635497).

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 agm004635497
data_agm004635497
_cell_length_a     6.86052
_cell_length_b     6.86052
_cell_length_c     6.81069
_cell_angle_alpha  99.71165
_cell_angle_beta   99.71165
_cell_angle_gamma  119.97347
_cell_volume       261.41756
_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 0.91637 0.59377 0.74578 1.00000
  Er2 Er 0.76503 0.76503 0.25909 1.00000
  Er3 Er 0.08363 0.40623 0.25422 1.00000
  Er4 Er 0.59377 0.91637 0.74578 1.00000
  Er5 Er 0.23497 0.23497 0.74091 1.00000
  Er6 Er 0.40623 0.08363 0.25422 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.33525 0.66475 0.00000 1.00000
  Se2 Se 0.66475 0.33525 0.00000 1.00000
  S1 S 0.17422 0.82578 0.50000 1.00000
  S2 S 0.82578 0.17422 0.50000 1.00000
  S3 S 0.50000 0.50000 0.50000 1.00000
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