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AlCdO2F

Alexandria ALEX

Alex-ID: agm005014388 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
AlCdO2F
Alex-ID
agm005014388
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
136.26
ų
晶胞参数 a
3.4578
Å
晶胞参数 b
5.6015
Å
晶胞参数 c
7.8048
Å
α 角
115.66
°
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
AlCdO2F
Al
2.00 · 20.0%
Cd
2.00 · 20.0%
O
4.00 · 40.0%
F
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0565
eV/atom
形成能
-2.6970
eV/atom
校正后总能量
-58.9822
eV
原始总能量
-56.1731
eV

电子结构

间接带隙
2.2037
eV
直接带隙
2.2199
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1714_spg11

分解产物

Al4CdO7 Cd4OF6 CdO

计算时间

2022-07-04 20:56:19.264702

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: agm005014388).

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 agm005014388
data_agm005014388
_cell_length_a     3.45782
_cell_length_b     5.60152
_cell_length_c     7.80479
_cell_angle_alpha  115.66453
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       136.25784
_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
  Al1 Al 0.25000 0.89189 0.84358 1.00000
  Al2 Al 0.75000 0.10811 0.15642 1.00000
  Cd1 Cd 0.75000 0.26444 0.64285 1.00000
  Cd2 Cd 0.25000 0.73556 0.35715 1.00000
  O1 O 0.75000 0.83476 0.90483 1.00000
  O2 O 0.25000 0.16524 0.09517 1.00000
  O3 O 0.25000 0.04181 0.68194 1.00000
  O4 O 0.75000 0.95819 0.31806 1.00000
  F1 F 0.75000 0.45641 0.34847 1.00000
  F2 F 0.25000 0.54359 0.65153 1.00000
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