LaO2F3

Alexandria ALEX

Alex-ID: agm005694965 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

LaO2F3

Alex-ID

agm005694965

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

264.87

Å³

晶胞参数 a

6.4208

晶胞参数 b

6.3020

晶胞参数 c

7.5912

α 角

85.18

β 角

112.80

γ 角

110.45

组成

元素组成（原子分数）

组成信息

化学式

LaO2F3

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

-3.1005

eV/atom

校正后总能量

-75.4175

原始总能量

-72.6083

电子结构

间接带隙

2.0088

直接带隙

2.0097

费米能级态密度

0.0000

总磁矩

4.0000

μB

其他信息

原型 ID

AB2C3_2862_spg2

分解产物

LaO2F3

计算时间

2023-08-30 08:33:33.701595

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: agm005694965).

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 agm005694965
data_agm005694965
_cell_length_a     6.42081
_cell_length_b     6.30203
_cell_length_c     7.59121
_cell_angle_alpha  85.18111
_cell_angle_beta   112.79696
_cell_angle_gamma  110.44521
_cell_volume       264.86966
_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
  La1 La 0.17767 0.31733 0.98653 1.00000
  La2 La 0.82233 0.68267 0.01347 1.00000
  O1 O 0.29717 0.22548 0.63161 1.00000
  O2 O 0.33536 0.05243 0.61153 1.00000
  O3 O 0.66464 0.94757 0.38847 1.00000
  O4 O 0.70283 0.77452 0.36839 1.00000
  F1 F 0.41878 0.65250 0.88976 1.00000
  F2 F 0.58122 0.34750 0.11024 1.00000
  F3 F 0.94488 0.96650 0.81505 1.00000
  F4 F 0.14542 0.55591 0.18511 1.00000
  F5 F 0.85458 0.44409 0.81489 1.00000
  F6 F 0.05512 0.03350 0.18495 1.00000

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