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Ac4S3F7

Alexandria ALEX

Alex-ID: agm005697202 · 空间群: C2/m (#12)

基础信息

化学式
Ac4S3F7
Alex-ID
agm005697202
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
272.76
ų
晶胞参数 a
4.2689
Å
晶胞参数 b
8.3653
Å
晶胞参数 c
8.3670
Å
α 角
74.52
°
β 角
75.22
°
γ 角
75.22
°

组成

元素组成(原子分数)
组成信息
化学式
Ac4S3F7
Ac
4.00 · 28.6%
S
3.00 · 21.4%
F
7.00 · 50.0%

能量与稳定性

凸包上方能量
0.1470
eV/atom
形成能
-3.7162
eV/atom
校正后总能量
-90.7864
eV
原始总能量
-88.7960
eV

电子结构

间接带隙
0.0316
eV
直接带隙
0.0417
eV
费米能级态密度
4.5116
总磁矩
1.0032
μB

其他信息

原型 ID

A3B4C7_34_spg12

分解产物

Ac2SF4 AcSF AcS13

计算时间

2023-06-29 16:11:39.348393

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: agm005697202).

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 agm005697202
data_agm005697202
_cell_length_a     4.26894
_cell_length_b     8.36527
_cell_length_c     8.36702
_cell_angle_alpha  74.52344
_cell_angle_beta   75.22017
_cell_angle_gamma  75.21700
_cell_volume       272.76228
_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 0.66429 0.43910 0.23232 1.00000
  Ac2 Ac 0.33571 0.56090 0.76768 1.00000
  Ac3 Ac 0.90002 0.89726 0.30269 1.00000
  Ac4 Ac 0.09998 0.10274 0.69731 1.00000
  S1 S 0.30483 0.17938 0.21096 1.00000
  S2 S 0.69517 0.82062 0.78904 1.00000
  S3 S 0.00000 0.50000 0.50000 1.00000
  F1 F 0.31147 0.86110 0.51597 1.00000
  F2 F 0.48874 0.24885 0.77366 1.00000
  F3 F 0.82697 0.42520 0.92086 1.00000
  F4 F 0.68853 0.13890 0.48403 1.00000
  F5 F 0.17303 0.57480 0.07914 1.00000
  F6 F 0.00000 0.00000 0.00000 1.00000
  F7 F 0.51126 0.75115 0.22634 1.00000
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