AgSbH2C2(NF3)2

Alexandria ALEX

Alex-ID: agm005233643 · 空间群: Pnnm (#58)

Alexandria Database API

基础信息

化学式

AgSbH2C2(NF3)2

Alex-ID

agm005233643

元素数

位点数

空间群

Pnnm (#58)

晶系

orthorhombic

体积

467.48

Å³

晶胞参数 a

5.4445

晶胞参数 b

7.1410

晶胞参数 c

12.0239

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

AgSbH2C2(NF3)2

2.00 · 7.1%

4.00 · 14.3%

12.00 · 42.9%

能量与稳定性

凸包上方能量

0.1741

eV/atom

形成能

-1.3729

eV/atom

校正后总能量

-151.0996

原始总能量

-151.0996

电子结构

间接带隙

3.0289

直接带隙

3.0878

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D2E2F6_0_spg58

分解产物

AgSbF6 SbF3 H3N2F3 HC2N3 Ag C

计算时间

2023-05-11 08:34:26.633950

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: agm005233643).

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 agm005233643
data_agm005233643
_cell_length_a     5.44453
_cell_length_b     7.14097
_cell_length_c     12.02386
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       467.47849
_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
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  Sb2 Sb 0.00000 0.00000 0.00000 1.00000
  H1 H 0.49801 0.00000 0.22142 1.00000
  H2 H 0.50199 0.00000 0.77858 1.00000
  H3 H 0.99801 0.50000 0.27858 1.00000
  H4 H 0.00199 0.50000 0.72142 1.00000
  C1 C 0.63281 0.00000 0.28807 1.00000
  C2 C 0.36719 0.00000 0.71193 1.00000
  C3 C 0.13281 0.50000 0.21193 1.00000
  C4 C 0.86719 0.50000 0.78807 1.00000
  N1 N 0.77579 0.00000 0.35905 1.00000
  N2 N 0.22421 0.00000 0.64095 1.00000
  N3 N 0.27579 0.50000 0.14095 1.00000
  N4 N 0.72421 0.50000 0.85905 1.00000
  F1 F 0.72388 0.50000 0.37574 1.00000
  F2 F 0.27612 0.50000 0.62426 1.00000
  F3 F 0.22388 0.00000 0.12426 1.00000
  F4 F 0.77612 0.00000 0.87574 1.00000
  F5 F 0.69280 0.31042 0.57256 1.00000
  F6 F 0.30720 0.31042 0.42744 1.00000
  F7 F 0.19280 0.18958 0.92744 1.00000
  F8 F 0.80720 0.18958 0.07256 1.00000
  F9 F 0.30720 0.68958 0.42744 1.00000
  F10 F 0.69280 0.68958 0.57256 1.00000
  F11 F 0.80720 0.81042 0.07256 1.00000
  F12 F 0.19280 0.81042 0.92744 1.00000

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