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La(IO3)2

Alexandria ALEX

Alex-ID: agm005687224 · 空间群: C2/c (#15)

基础信息

化学式
La(IO3)2
Alex-ID
agm005687224
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
356.64
ų
晶胞参数 a
8.0614
Å
晶胞参数 b
7.5223
Å
晶胞参数 c
7.5223
Å
α 角
98.44
°
β 角
66.42
°
γ 角
66.42
°

组成

元素组成(原子分数)
组成信息
化学式
La(IO3)2
La
2.00 · 11.1%
I
4.00 · 22.2%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.2103
eV/atom
形成能
-1.5232
eV/atom
校正后总能量
-102.9720
eV
原始总能量
-94.5445
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.8732
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_961_spg15

分解产物

La6IO12 La(IO3)3 I

计算时间

2023-07-09 03:07:48.781424

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: agm005687224).

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 agm005687224
data_agm005687224
_cell_length_a     8.06137
_cell_length_b     7.52230
_cell_length_c     7.52230
_cell_angle_alpha  98.44290
_cell_angle_beta   66.41608
_cell_angle_gamma  66.41609
_cell_volume       356.64342
_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 0.25000 0.08661 0.91339 1.00000
  La2 La 0.75000 0.91339 0.08661 1.00000
  I1 I 0.31372 0.54426 0.72919 1.00000
  I2 I 0.18628 0.27081 0.45574 1.00000
  I3 I 0.68628 0.45574 0.27081 1.00000
  I4 I 0.81372 0.72919 0.54426 1.00000
  O1 O 0.55400 0.73820 0.58690 1.00000
  O2 O 0.94600 0.41310 0.26180 1.00000
  O3 O 0.44600 0.26180 0.41310 1.00000
  O4 O 0.05400 0.58690 0.73820 1.00000
  O5 O 0.79663 0.88702 0.37901 1.00000
  O6 O 0.70337 0.62099 0.11298 1.00000
  O7 O 0.20337 0.11298 0.62099 1.00000
  O8 O 0.29663 0.37901 0.88702 1.00000
  O9 O 0.16031 0.80311 0.94876 1.00000
  O10 O 0.33969 0.05124 0.19689 1.00000
  O11 O 0.83969 0.19689 0.05124 1.00000
  O12 O 0.66031 0.94876 0.80311 1.00000
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