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AsSBrO4

Alexandria ALEX

Alex-ID: agm065473702 · 空间群: P-1 (#2)

基础信息

化学式
AsSBrO4
Alex-ID
agm065473702
元素数
4
位点数
14
空间群
P-1 (#2)
晶系
triclinic
体积
351.45
ų
晶胞参数 a
6.7836
Å
晶胞参数 b
8.4538
Å
晶胞参数 c
7.9562
Å
α 角
81.09
°
β 角
56.12
°
γ 角
68.41
°

组成

元素组成(原子分数)
组成信息
化学式
AsSBrO4
As
2.00 · 14.3%
S
2.00 · 14.3%
Br
2.00 · 14.3%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0092
eV/atom
形成能
-1.5209
eV/atom
校正后总能量
-81.8579
eV
原始总能量
-74.9126
eV

电子结构

间接带隙
4.2190
eV
直接带隙
4.2306
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_607_spg12

分解产物

As2(SO4)3 AsBr3

计算时间

2025-01-01 22:51:44

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: agm065473702).

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 agm065473702
data_agm065473702
_cell_length_a     6.78365
_cell_length_b     8.45380
_cell_length_c     7.95618
_cell_angle_alpha  81.08747
_cell_angle_beta   56.11613
_cell_angle_gamma  68.40769
_cell_volume       351.45221
_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 0.07203 0.69977 0.03322 1.00000
  As2 As 0.92797 0.30023 0.96678 1.00000
  S1 S 0.76187 0.67186 0.88406 1.00000
  S2 S 0.23813 0.32814 0.11594 1.00000
  Br1 Br 0.84204 0.90874 0.29504 1.00000
  Br2 Br 0.15796 0.09126 0.70496 1.00000
  O1 O 0.10028 0.52263 0.20131 1.00000
  O2 O 0.89972 0.47737 0.79869 1.00000
  O3 O 0.50206 0.27946 0.04091 1.00000
  O4 O 0.09022 0.23338 0.26860 1.00000
  O5 O 0.77898 0.66482 0.07537 1.00000
  O6 O 0.22102 0.33518 0.92463 1.00000
  O7 O 0.90978 0.76662 0.73140 1.00000
  O8 O 0.49794 0.72054 0.95909 1.00000
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