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La2I5F

Alexandria ALEX

Alex-ID: agm005996547 · 空间群: Cmcm (#63)

基础信息

化学式
La2I5F
Alex-ID
agm005996547
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
701.97
ų
晶胞参数 a
3.9389
Å
晶胞参数 b
8.3065
Å
晶胞参数 c
22.0844
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.72
°

组成

元素组成(原子分数)
组成信息
化学式
La2I5F
La
4.00 · 25.0%
I
10.00 · 62.5%
F
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.2763
eV/atom
形成能
-1.7618
eV/atom
校正后总能量
-66.2405
eV
原始总能量
-66.2405
eV

电子结构

间接带隙
1.3746
eV
直接带隙
1.3984
eV
费米能级态密度
-0.0014
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_869_spg63

分解产物

LaI2F LaI3

计算时间

2023-08-25 04:26:08

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: agm005996547).

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 agm005996547
data_agm005996547
_cell_length_a     3.93892
_cell_length_b     8.30650
_cell_length_c     22.08445
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.71537
_cell_volume       701.97025
_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 0.75109 0.50218 0.33784 1.00000
  La2 La 0.75109 0.50218 0.16216 1.00000
  La3 La 0.24891 0.49782 0.66216 1.00000
  La4 La 0.24891 0.49782 0.83784 1.00000
  I1 I 0.89280 0.78560 0.87899 1.00000
  I2 I 0.89280 0.78560 0.62101 1.00000
  I3 I 0.34391 0.68783 0.42710 1.00000
  I4 I 0.34391 0.68783 0.07290 1.00000
  I5 I 0.39210 0.78419 0.25000 1.00000
  I6 I 0.60790 0.21581 0.75000 1.00000
  I7 I 0.65609 0.31217 0.57290 1.00000
  I8 I 0.65609 0.31217 0.92710 1.00000
  I9 I 0.10720 0.21440 0.12101 1.00000
  I10 I 0.10720 0.21440 0.37899 1.00000
  F1 F 0.78949 0.57898 0.75000 1.00000
  F2 F 0.21051 0.42102 0.25000 1.00000
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