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Y4As3S

Alexandria ALEX

Alex-ID: agm017609911 · 空间群: R-3m (#166)

基础信息

化学式
Y4As3S
Alex-ID
agm017609911
元素数
3
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
192.06
ų
晶胞参数 a
13.4815
Å
晶胞参数 b
13.4815
Å
晶胞参数 c
13.4815
Å
α 角
17.44
°
β 角
17.44
°
γ 角
17.44
°

组成

元素组成(原子分数)
组成信息
化学式
Y4As3S
Y
4.00 · 50.0%
As
3.00 · 37.5%
S
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0149
eV/atom
形成能
-1.7731
eV/atom
校正后总能量
-58.1132
eV
原始总能量
-57.4497
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
1.8527
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_34_spg156

分解产物

Y6As5S Y3As2S

计算时间

2025-07-01 10:12:50

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: agm017609911).

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 agm017609911
data_agm017609911
_cell_length_a     13.48153
_cell_length_b     13.48153
_cell_length_c     13.48153
_cell_angle_alpha  17.43894
_cell_angle_beta   17.43894
_cell_angle_gamma  17.43894
_cell_volume       192.05697
_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
  Y1 Y 0.37469 0.37469 0.37469 1.00000
  Y2 Y 0.12480 0.12480 0.12480 1.00000
  Y3 Y 0.62531 0.62531 0.62531 1.00000
  Y4 Y 0.87520 0.87520 0.87520 1.00000
  As1 As 0.25178 0.25178 0.25178 1.00000
  As2 As 0.50000 0.50000 0.50000 1.00000
  As3 As 0.74822 0.74822 0.74822 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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