La(IO3)3

Alexandria ALEX

Alex-ID: agm005285558 · 空间群: Pmmn (#59)

Alexandria Database API

基础信息

化学式

La(IO3)3

Alex-ID

agm005285558

元素数

位点数

空间群

Pmmn (#59)

晶系

orthorhombic

体积

448.07

Å³

晶胞参数 a

6.8277

晶胞参数 b

7.5423

晶胞参数 c

8.7011

α 角

90.00

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

La(IO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.4494

eV/atom

形成能

-1.0466

eV/atom

校正后总能量

-135.6146

原始总能量

-122.9734

电子结构

间接带隙

0.0000

直接带隙

0.0139

费米能级态密度

4.5824

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C9_75_spg59

分解产物

La(IO3)3

计算时间

2022-12-13 00:28:00.705351

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: agm005285558).

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 agm005285558
data_agm005285558
_cell_length_a     6.82768
_cell_length_b     7.54226
_cell_length_c     8.70107
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       448.07153
_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 0.00000 0.50000 0.66946 1.00000
  La2 La 0.50000 0.00000 0.33054 1.00000
  I1 I 0.50000 0.73333 0.81381 1.00000
  I2 I 0.50000 0.26667 0.81381 1.00000
  I3 I 0.00000 0.76667 0.18619 1.00000
  I4 I 0.00000 0.23333 0.18619 1.00000
  I5 I 0.00000 0.00000 0.63295 1.00000
  I6 I 0.50000 0.50000 0.36705 1.00000
  O1 O 0.71957 0.67597 0.53847 1.00000
  O2 O 0.71957 0.32403 0.53847 1.00000
  O3 O 0.28043 0.67597 0.53847 1.00000
  O4 O 0.28043 0.32403 0.53847 1.00000
  O5 O 0.78043 0.82403 0.46153 1.00000
  O6 O 0.78043 0.17597 0.46153 1.00000
  O7 O 0.21957 0.82403 0.46153 1.00000
  O8 O 0.21957 0.17597 0.46153 1.00000
  O9 O 0.00000 0.50000 0.28191 1.00000
  O10 O 0.50000 0.00000 0.71809 1.00000
  O11 O 0.31452 0.50000 0.83184 1.00000
  O12 O 0.68548 0.50000 0.83184 1.00000
  O13 O 0.18548 0.00000 0.16816 1.00000
  O14 O 0.81452 0.00000 0.16816 1.00000
  O15 O 0.00000 0.80921 0.76869 1.00000
  O16 O 0.00000 0.19079 0.76869 1.00000
  O17 O 0.50000 0.69079 0.23131 1.00000
  O18 O 0.50000 0.30921 0.23131 1.00000

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