CuO2F3

Alexandria ALEX

Alex-ID: agm005666134 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式

CuO2F3

Alex-ID

agm005666134

元素数

位点数

空间群

P2/m (#10)

晶系

monoclinic

体积

153.02

Å³

晶胞参数 a

3.8781

晶胞参数 b

5.9314

晶胞参数 c

7.2911

α 角

88.53

β 角

65.88

γ 角

89.98

组成

元素组成（原子分数）

组成信息

化学式

CuO2F3

2.00 · 16.7%

4.00 · 33.3%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.3210

eV/atom

校正后总能量

-52.5284

原始总能量

-49.7192

电子结构

间接带隙

0.0000

直接带隙

0.0171

费米能级态密度

7.5185

总磁矩

5.9188

μB

其他信息

原型 ID

AB2C3_1741_spg10

分解产物

CuO2F3

计算时间

2023-08-24 03:22:16.541768

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: agm005666134).

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 agm005666134
data_agm005666134
_cell_length_a     3.87812
_cell_length_b     5.93137
_cell_length_c     7.29108
_cell_angle_alpha  88.53491
_cell_angle_beta   65.88353
_cell_angle_gamma  89.98237
_cell_volume       153.01557
_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
  Cu1 Cu 0.00000 0.74999 0.99999 1.00000
  Cu2 Cu 1.00000 0.25001 0.00001 1.00000
  O1 O 0.83075 0.74886 0.54819 1.00000
  O2 O 0.83070 0.24886 0.54820 1.00000
  O3 O 0.16930 0.75114 0.45180 1.00000
  O4 O 0.16925 0.25114 0.45181 1.00000
  F1 F 0.50000 0.25000 0.00000 1.00000
  F2 F 0.50000 0.75000 1.00000 1.00000
  F3 F 0.14594 0.00500 0.81004 1.00000
  F4 F 0.85406 0.49499 0.18996 1.00000
  F5 F 0.14594 0.50501 0.81004 1.00000
  F6 F 0.85406 0.99500 0.18996 1.00000

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