La(IO3)3

Alexandria ALEX

Alex-ID: agm005267404 · 空间群: Pmmn (#59)

Alexandria Database API

基础信息

化学式

La(IO3)3

Alex-ID

agm005267404

元素数

位点数

空间群

Pmmn (#59)

晶系

orthorhombic

体积

427.99

Å³

晶胞参数 a

8.6587

晶胞参数 b

7.0612

晶胞参数 c

7.0001

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

0.3814

eV/atom

形成能

-1.1146

eV/atom

校正后总能量

-137.3825

原始总能量

-124.7412

电子结构

间接带隙

0.2372

直接带隙

0.4071

费米能级态密度

4.0267

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C9_106_spg59

分解产物

La(IO3)3

计算时间

2022-12-13 01:51:29.579140

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: agm005267404).

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 agm005267404
data_agm005267404
_cell_length_a     8.65866
_cell_length_b     7.06120
_cell_length_c     7.00014
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       427.99283
_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 0.50000 0.00000 0.49163 1.00000
  La2 La 0.00000 0.50000 0.50837 1.00000
  I1 I 0.00000 0.78016 0.96771 1.00000
  I2 I 0.00000 0.21984 0.96771 1.00000
  I3 I 0.50000 0.71984 0.03229 1.00000
  I4 I 0.50000 0.28016 0.03229 1.00000
  I5 I 0.50000 0.50000 0.47524 1.00000
  I6 I 0.00000 0.00000 0.52476 1.00000
  O1 O 0.85695 0.81055 0.62336 1.00000
  O2 O 0.85695 0.18945 0.62336 1.00000
  O3 O 0.14305 0.81055 0.62336 1.00000
  O4 O 0.14305 0.18945 0.62336 1.00000
  O5 O 0.64305 0.68945 0.37664 1.00000
  O6 O 0.64305 0.31055 0.37664 1.00000
  O7 O 0.35695 0.68945 0.37664 1.00000
  O8 O 0.35695 0.31055 0.37664 1.00000
  O9 O 0.50000 0.00000 0.13801 1.00000
  O10 O 0.00000 0.50000 0.86199 1.00000
  O11 O 0.15045 0.00000 0.02942 1.00000
  O12 O 0.84955 0.00000 0.02942 1.00000
  O13 O 0.34955 0.50000 0.97058 1.00000
  O14 O 0.65045 0.50000 0.97058 1.00000
  O15 O 0.50000 0.79826 0.78435 1.00000
  O16 O 0.50000 0.20174 0.78435 1.00000
  O17 O 0.00000 0.70174 0.21565 1.00000
  O18 O 0.00000 0.29826 0.21565 1.00000

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