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ErAgSeS

Alexandria ALEX

Alex-ID: agm005191663 · 空间群: R-3m (#166)

基础信息

化学式
ErAgSeS
Alex-ID
agm005191663
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
185.46
ų
晶胞参数 a
4.3941
Å
晶胞参数 b
4.3941
Å
晶胞参数 c
11.3773
Å
α 角
78.87
°
β 角
78.87
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
ErAgSeS
Er
2.00 · 25.0%
Ag
2.00 · 25.0%
Se
2.00 · 25.0%
S
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0651
eV/atom
形成能
-1.3921
eV/atom
校正后总能量
-41.2009
eV
原始总能量
-39.8739
eV

电子结构

间接带隙
1.5024
eV
直接带隙
1.5258
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD_1545_spg166

分解产物

Er2SeS2 Ag2Se

计算时间

2022-07-11 14:53:50.293005

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: agm005191663).

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 agm005191663
data_agm005191663
_cell_length_a     4.39413
_cell_length_b     4.39413
_cell_length_c     11.37732
_cell_angle_alpha  78.86572
_cell_angle_beta   78.86572
_cell_angle_gamma  60.00000
_cell_volume       185.45623
_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 0.61257 0.61257 0.16229 1.00000
  Er2 Er 0.38743 0.38743 0.83771 1.00000
  Ag1 Ag 0.80915 0.80915 0.57255 1.00000
  Ag2 Ag 0.19085 0.19085 0.42745 1.00000
  Se1 Se 0.10759 0.10759 0.67723 1.00000
  Se2 Se 0.89241 0.89241 0.32277 1.00000
  S1 S 0.69686 0.69686 0.90941 1.00000
  S2 S 0.30314 0.30314 0.09059 1.00000
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