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Cs2Ac2F7

Alexandria ALEX

Alex-ID: agm005572425 · 空间群: Fd-3m (#227)

Alexandria Database API

基础信息

化学式
Cs2Ac2F7
Alex-ID
agm005572425
元素数
3
位点数
22
空间群
Fd-3m (#227)
晶系
cubic
体积
533.87
ų
晶胞参数 a
9.1058
Å
晶胞参数 b
9.1058
Å
晶胞参数 c
9.1058
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Cs2Ac2F7
Cs
4.00 · 18.2%
Ac
4.00 · 18.2%
F
14.00 · 63.6%

能量与稳定性

凸包上方能量
0.1185
eV/atom
形成能
-3.7461
eV/atom
校正后总能量
-122.1604
eV
原始总能量
-122.1604
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.7694
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C7_0_spg227

分解产物

CsAcF4 Cs AcF3

计算时间

2023-06-04 08:39:52.556301

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: agm005572425).

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 agm005572425
data_agm005572425
_cell_length_a     9.10580
_cell_length_b     9.10580
_cell_length_c     9.10580
_cell_angle_alpha  60.00000
_cell_angle_beta   59.99999
_cell_angle_gamma  60.00000
_cell_volume       533.87478
_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
  Cs1 Cs 0.62500 0.62500 0.62500 1.00000
  Cs2 Cs 0.62500 0.62500 0.12500 1.00000
  Cs3 Cs 0.62500 0.12500 0.62500 1.00000
  Cs4 Cs 0.12500 0.62500 0.62500 1.00000
  Ac1 Ac 0.62500 0.12500 0.12500 1.00000
  Ac2 Ac 0.12500 0.62500 0.12500 1.00000
  Ac3 Ac 0.12500 0.12500 0.62500 1.00000
  Ac4 Ac 0.12500 0.12500 0.12500 1.00000
  F1 F 0.20764 0.20764 0.79236 1.00000
  F2 F 0.20764 0.79236 0.20764 1.00000
  F3 F 0.45764 0.04236 0.45764 1.00000
  F4 F 0.45764 0.45764 0.04236 1.00000
  F5 F 0.75000 0.75000 0.75000 1.00000
  F6 F 0.79236 0.20764 0.20764 1.00000
  F7 F 0.45764 0.04236 0.04236 1.00000
  F8 F 0.04236 0.45764 0.45764 1.00000
  F9 F 0.04236 0.04236 0.45764 1.00000
  F10 F 0.04236 0.45764 0.04236 1.00000
  F11 F 0.20764 0.79236 0.79236 1.00000
  F12 F 0.50000 0.50000 0.50000 1.00000
  F13 F 0.79236 0.20764 0.79236 1.00000
  F14 F 0.79236 0.79236 0.20764 1.00000
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