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AsSeS6

Alexandria ALEX

Alex-ID: agm033405078 · 空间群: P1 (#1)

基础信息

化学式
AsSeS6
Alex-ID
agm033405078
元素数
3
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
829.64
ų
晶胞参数 a
6.0975
Å
晶胞参数 b
10.7199
Å
晶胞参数 c
16.1963
Å
α 角
113.99
°
β 角
104.49
°
γ 角
107.97
°

组成

元素组成(原子分数)
组成信息
化学式
AsSeS6
As
2.00 · 12.5%
Se
2.00 · 12.5%
S
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.0191
eV/atom
形成能
-0.5056
eV/atom
校正后总能量
-73.8996
eV
原始总能量
-65.9381
eV

电子结构

间接带隙
2.1957
eV
直接带隙
2.1986
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_1539_spg1

分解产物

As2S3 SeS7 Se

计算时间

2024-12-24 23:14:38

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: agm033405078).

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 agm033405078
data_agm033405078
_cell_length_a     6.09747
_cell_length_b     10.71986
_cell_length_c     16.19631
_cell_angle_alpha  113.99487
_cell_angle_beta   104.48704
_cell_angle_gamma  107.96662
_cell_volume       829.63891
_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
  As1 As 0.46244 0.03476 0.92336 1.00000
  As2 As 0.96268 0.99119 0.03531 1.00000
  Se1 Se 0.68510 0.03676 0.81685 1.00000
  Se2 Se 0.23379 0.62744 0.64342 1.00000
  S1 S 0.07037 0.32701 0.33959 1.00000
  S2 S 0.28228 0.11496 0.19575 1.00000
  S3 S 0.49169 0.54864 0.58492 1.00000
  S4 S 0.34087 0.86298 0.67251 1.00000
  S5 S 0.63286 0.80428 0.02847 1.00000
  S6 S 0.81107 0.16738 0.07234 1.00000
  S7 S 0.85086 0.54177 0.99936 1.00000
  S8 S 0.35647 0.23549 0.95649 1.00000
  S9 S 0.41186 0.52162 0.44596 1.00000
  S10 S 0.12196 0.13207 0.29432 1.00000
  S11 S 0.62392 0.60755 0.92655 1.00000
  S12 S 0.66178 0.44611 0.06479 1.00000
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