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ErAgTeS

Alexandria ALEX

Alex-ID: agm005191920 · 空间群: R-3m (#166)

基础信息

化学式
ErAgTeS
Alex-ID
agm005191920
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
204.44
ų
晶胞参数 a
4.5029
Å
晶胞参数 b
4.5029
Å
晶胞参数 c
11.9291
Å
α 角
79.12
°
β 角
79.12
°
γ 角
60.00
°

组成

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

能量与稳定性

凸包上方能量
0.0332
eV/atom
形成能
-1.3141
eV/atom
校正后总能量
-39.8792
eV
原始总能量
-38.5523
eV

电子结构

间接带隙
1.4740
eV
直接带隙
1.7697
eV
费米能级态密度
-0.0001
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD_1526_spg166

分解产物

ErAgTe2 Ag2Te Er2S3

计算时间

2022-07-11 14:41:29.365753

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: agm005191920).

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 agm005191920
data_agm005191920
_cell_length_a     4.50291
_cell_length_b     4.50291
_cell_length_c     11.92912
_cell_angle_alpha  79.12098
_cell_angle_beta   79.12098
_cell_angle_gamma  60.00000
_cell_volume       204.43637
_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 0.61731 0.61731 0.14806 1.00000
  Er2 Er 0.38269 0.38269 0.85194 1.00000
  Ag1 Ag 0.81096 0.81096 0.56711 1.00000
  Ag2 Ag 0.18904 0.18904 0.43289 1.00000
  Te1 Te 0.10660 0.10660 0.68019 1.00000
  Te2 Te 0.89340 0.89340 0.31981 1.00000
  S1 S 0.69610 0.69610 0.91171 1.00000
  S2 S 0.30390 0.30390 0.08829 1.00000
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