AgSbC2N2(ClF3)2

Alexandria ALEX

Alex-ID: agm005239017 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

AgSbC2N2(ClF3)2

Alex-ID

agm005239017

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

572.99

Å³

晶胞参数 a

9.3859

晶胞参数 b

7.7540

晶胞参数 c

9.3124

α 角

57.72

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

AgSbC2N2(ClF3)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

0.1609

eV/atom

形成能

-1.4166

eV/atom

校正后总能量

-144.3784

原始总能量

-144.3784

电子结构

间接带隙

3.1251

直接带隙

3.1251

费米能级态密度

0.0000

总磁矩

0.0102

μB

其他信息

原型 ID

ABC2D2E2F6_2_spg14

分解产物

AgN2Cl CF4 SbCl3 SbF3 C

计算时间

2023-05-11 07:16:49.653123

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: agm005239017).

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 agm005239017
data_agm005239017
_cell_length_a     9.38587
_cell_length_b     7.75397
_cell_length_c     9.31242
_cell_angle_alpha  57.72000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       572.99182
_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 0.50000 0.00000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  Sb2 Sb 0.50000 0.00000 0.00000 1.00000
  C1 C 0.33294 0.60874 0.54687 1.00000
  C2 C 0.16706 0.60874 0.04687 1.00000
  C3 C 0.66706 0.39126 0.45313 1.00000
  C4 C 0.83294 0.39126 0.95313 1.00000
  N1 N 0.39875 0.73667 0.54602 1.00000
  N2 N 0.10125 0.73667 0.04602 1.00000
  N3 N 0.60125 0.26333 0.45398 1.00000
  N4 N 0.89875 0.26333 0.95398 1.00000
  Cl1 Cl 0.24546 0.43148 0.54724 1.00000
  Cl2 Cl 0.25454 0.43148 0.04724 1.00000
  Cl3 Cl 0.75454 0.56852 0.45276 1.00000
  Cl4 Cl 0.74546 0.56852 0.95276 1.00000
  F1 F 0.05085 0.91596 0.34603 1.00000
  F2 F 0.44915 0.91596 0.84603 1.00000
  F3 F 0.94915 0.08404 0.65397 1.00000
  F4 F 0.55085 0.08404 0.15397 1.00000
  F5 F 0.06430 0.74125 0.68691 1.00000
  F6 F 0.43570 0.74125 0.18691 1.00000
  F7 F 0.93570 0.25875 0.31309 1.00000
  F8 F 0.56430 0.25875 0.81309 1.00000
  F9 F 0.18712 0.11509 0.47681 1.00000
  F10 F 0.31288 0.11509 0.97681 1.00000
  F11 F 0.81288 0.88491 0.52319 1.00000
  F12 F 0.68712 0.88491 0.02319 1.00000

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