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Ac4Cl3F7

Alexandria ALEX

Alex-ID: agm005697243 · 空间群: C2/m (#12)

基础信息

化学式
Ac4Cl3F7
Alex-ID
agm005697243
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
290.58
ų
晶胞参数 a
3.9705
Å
晶胞参数 b
8.9680
Å
晶胞参数 c
9.1511
Å
α 角
67.60
°
β 角
77.47
°
γ 角
77.21
°

组成

元素组成(原子分数)
组成信息
化学式
Ac4Cl3F7
Ac
4.00 · 28.6%
Cl
3.00 · 21.4%
F
7.00 · 50.0%

能量与稳定性

凸包上方能量
0.1901
eV/atom
形成能
-3.6994
eV/atom
校正后总能量
-81.9303
eV
原始总能量
-81.9303
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2008
eV
费米能级态密度
1.6937
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C7_8_spg12

分解产物

AcClF2 Ac AcF3

计算时间

2023-06-29 16:53:18.084757

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: agm005697243).

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 agm005697243
data_agm005697243
_cell_length_a     3.97045
_cell_length_b     8.96795
_cell_length_c     9.15112
_cell_angle_alpha  67.59569
_cell_angle_beta   77.47075
_cell_angle_gamma  77.21055
_cell_volume       290.58016
_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
  Ac1 Ac 0.67704 0.41515 0.23076 1.00000
  Ac2 Ac 0.32296 0.58485 0.76924 1.00000
  Ac3 Ac 0.92500 0.86723 0.28278 1.00000
  Ac4 Ac 0.07500 0.13277 0.71722 1.00000
  Cl1 Cl 0.31249 0.14079 0.23424 1.00000
  Cl2 Cl 0.68751 0.85921 0.76576 1.00000
  Cl3 Cl 0.00000 0.50000 0.50000 1.00000
  F1 F 0.35671 0.79508 0.49150 1.00000
  F2 F 0.46616 0.28588 0.78180 1.00000
  F3 F 0.81569 0.41669 0.95192 1.00000
  F4 F 0.64329 0.20492 0.50850 1.00000
  F5 F 0.18431 0.58331 0.04808 1.00000
  F6 F 0.00000 0.00000 0.00000 1.00000
  F7 F 0.53384 0.71412 0.21820 1.00000
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