SbAsH4(O2F3)2

Alexandria ALEX

Alex-ID: agm006325666 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

SbAsH4(O2F3)2

Alex-ID

agm006325666

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

437.42

Å³

晶胞参数 a

5.5727

晶胞参数 b

5.5727

晶胞参数 c

14.1138

α 角

89.09

β 角

90.91

γ 角

86.60

组成

元素组成（原子分数）

组成信息

化学式

SbAsH4(O2F3)2

2.00 · 6.3%

8.00 · 25.0%

12.00 · 37.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.0147

eV/atom

校正后总能量

-164.6439

原始总能量

-159.0256

电子结构

间接带隙

4.0901

直接带隙

4.1795

费米能级态密度

0.0000

总磁矩

0.0006

μB

其他信息

原型 ID

ABC4D4E6_0_spg15

分解产物

SbH3OF6 SbH5(OF3)2 As2O5

计算时间

2024-12-30 10:40:09

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: agm006325666).

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 agm006325666
data_agm006325666
_cell_length_a     5.57270
_cell_length_b     5.57270
_cell_length_c     14.11384
_cell_angle_alpha  89.08604
_cell_angle_beta   90.91396
_cell_angle_gamma  86.60004
_cell_volume       437.41581
_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 0.50000 0.50000 0.50000 1.00000
  Sb2 Sb 0.50000 0.50000 0.00000 1.00000
  As1 As 0.06681 0.06681 0.75000 1.00000
  As2 As 0.93319 0.93319 0.25000 1.00000
  H1 H 0.09769 0.86560 0.61023 1.00000
  H2 H 0.86560 0.09769 0.88977 1.00000
  H3 H 0.90231 0.13440 0.38977 1.00000
  H4 H 0.13440 0.90231 0.11023 1.00000
  H5 H 0.41076 0.87876 0.81018 1.00000
  H6 H 0.87876 0.41076 0.68982 1.00000
  H7 H 0.58924 0.12124 0.18982 1.00000
  H8 H 0.12124 0.58924 0.31018 1.00000
  O1 O 0.96916 0.89412 0.65814 1.00000
  O2 O 0.89412 0.96916 0.84186 1.00000
  O3 O 0.03084 0.10588 0.34186 1.00000
  O4 O 0.10588 0.03084 0.15814 1.00000
  O5 O 0.37284 0.02783 0.77103 1.00000
  O6 O 0.02783 0.37284 0.72897 1.00000
  O7 O 0.62716 0.97217 0.22897 1.00000
  O8 O 0.97217 0.62716 0.27103 1.00000
  F1 F 0.61896 0.44632 0.62862 1.00000
  F2 F 0.44632 0.61896 0.87138 1.00000
  F3 F 0.38104 0.55368 0.37138 1.00000
  F4 F 0.55368 0.38104 0.12862 1.00000
  F5 F 0.22895 0.32139 0.52846 1.00000
  F6 F 0.32139 0.22895 0.97154 1.00000
  F7 F 0.77105 0.67861 0.47154 1.00000
  F8 F 0.67861 0.77105 0.02846 1.00000
  F9 F 0.67551 0.20981 0.46137 1.00000
  F10 F 0.20981 0.67551 0.03863 1.00000
  F11 F 0.32449 0.79019 0.53863 1.00000
  F12 F 0.79019 0.32449 0.96137 1.00000

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