SbH3S(O2F3)2

Alexandria ALEX

Alex-ID: agm005256780 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

SbH3S(O2F3)2

Alex-ID

agm005256780

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

420.45

Å³

晶胞参数 a

5.3525

晶胞参数 b

8.1612

晶胞参数 c

9.9147

α 角

88.28

β 角

76.23

γ 角

89.89

组成

元素组成（原子分数）

组成信息

化学式

SbH3S(O2F3)2

2.00 · 6.7%

6.00 · 20.0%

2.00 · 6.7%

8.00 · 26.7%

12.00 · 40.0%

能量与稳定性

凸包上方能量

0.0007

eV/atom

形成能

-2.1093

eV/atom

校正后总能量

-155.9307

原始总能量

-148.9854

电子结构

间接带隙

4.3100

直接带隙

4.3109

费米能级态密度

0.0000

总磁矩

0.0818

μB

其他信息

原型 ID

ABC3D4E6_9_spg2

分解产物

SbSO4F3 S(OF)2 H2SO4 SbH3OF6

计算时间

2023-05-14 03:33:31.451596

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: agm005256780).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005256780
data_agm005256780
_cell_length_a     5.35245
_cell_length_b     8.16115
_cell_length_c     9.91470
_cell_angle_alpha  88.28275
_cell_angle_beta   76.22688
_cell_angle_gamma  89.89314
_cell_volume       420.44754
_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
  Sb1 Sb 0.87422 0.74257 0.68198 1.00000
  Sb2 Sb 0.12578 0.25743 0.31802 1.00000
  H1 H 0.39016 0.73154 0.41588 1.00000
  H2 H 0.60984 0.26846 0.58412 1.00000
  H3 H 0.79778 0.54021 0.17925 1.00000
  H4 H 0.20222 0.45979 0.82075 1.00000
  H5 H 0.82051 0.97937 0.19196 1.00000
  H6 H 0.17949 0.02063 0.80804 1.00000
  S1 S 0.57760 0.76461 0.19776 1.00000
  S2 S 0.42240 0.23539 0.80224 1.00000
  O1 O 0.56856 0.75481 0.35414 1.00000
  O2 O 0.43144 0.24519 0.64586 1.00000
  O3 O 0.66537 0.59857 0.13645 1.00000
  O4 O 0.33463 0.40143 0.86355 1.00000
  O5 O 0.81308 0.87391 0.14006 1.00000
  O6 O 0.18692 0.12609 0.85994 1.00000
  O7 O 0.34601 0.81200 0.16276 1.00000
  O8 O 0.65399 0.18800 0.83724 1.00000
  F1 F 0.11979 0.69530 0.50944 1.00000
  F2 F 0.88021 0.30470 0.49056 1.00000
  F3 F 0.99601 0.54666 0.76333 1.00000
  F4 F 0.00399 0.45334 0.23667 1.00000
  F5 F 0.14993 0.86289 0.73437 1.00000
  F6 F 0.85007 0.13711 0.26563 1.00000
  F7 F 0.62629 0.61021 0.62679 1.00000
  F8 F 0.37371 0.38979 0.37321 1.00000
  F9 F 0.65149 0.78481 0.85695 1.00000
  F10 F 0.34851 0.21519 0.14305 1.00000
  F11 F 0.76738 0.93474 0.59944 1.00000
  F12 F 0.23262 0.06526 0.40056 1.00000

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