ErO2F3

Alexandria ALEX

Alex-ID: agm005695036 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

ErO2F3

Alex-ID

agm005695036

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

240.57

Å³

晶胞参数 a

4.3227

晶胞参数 b

6.9757

晶胞参数 c

8.5521

α 角

104.87

β 角

104.64

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

ErO2F3

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

-3.1487

eV/atom

校正后总能量

-75.2660

原始总能量

-72.4569

电子结构

间接带隙

1.9789

直接带隙

1.9839

费米能级态密度

0.0000

总磁矩

4.0000

μB

其他信息

原型 ID

AB2C3_2812_spg15

分解产物

ErO2F3

计算时间

2023-08-29 19:53:04.209008

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: agm005695036).

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 agm005695036
data_agm005695036
_cell_length_a     4.32268
_cell_length_b     6.97567
_cell_length_c     8.55212
_cell_angle_alpha  104.86735
_cell_angle_beta   104.63884
_cell_angle_gamma  90.00000
_cell_volume       240.57266
_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
  Er1 Er 0.99731 0.25000 0.00000 1.00000
  Er2 Er 0.00269 0.75000 1.00000 1.00000
  O1 O 0.08093 0.57714 0.54246 1.00000
  O2 O 0.46153 0.07714 0.54246 1.00000
  O3 O 0.53847 0.92286 0.45754 1.00000
  O4 O 0.91907 0.42286 0.45754 1.00000
  F1 F 0.50233 0.75000 1.00000 1.00000
  F2 F 0.49767 0.25000 0.00000 1.00000
  F3 F 0.91959 0.94802 0.83518 1.00000
  F4 F 0.08441 0.55198 0.16482 1.00000
  F5 F 0.91559 0.44802 0.83518 1.00000
  F6 F 0.08041 0.05198 0.16482 1.00000

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