Nd(IO3)3

Alexandria ALEX

Alex-ID: agm012852397 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式

Nd(IO3)3

Alex-ID

agm012852397

元素数

位点数

空间群

R-3 (#148)

晶系

trigonal

体积

468.11

Å³

晶胞参数 a

7.8207

晶胞参数 b

7.8207

晶胞参数 c

7.8207

α 角

82.87

β 角

82.87

γ 角

82.87

组成

元素组成（原子分数）

组成信息

化学式

Nd(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

0.0291

eV/atom

形成能

-1.4415

eV/atom

校正后总能量

-145.5723

原始总能量

-132.9310

电子结构

间接带隙

4.0613

直接带隙

4.0832

费米能级态密度

0.0000

总磁矩

-0.0002

μB

其他信息

原型 ID

AB3C9_43_spg148

分解产物

Nd(IO3)3

计算时间

2024-12-20 05:58:31

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: agm012852397).

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 agm012852397
data_agm012852397
_cell_length_a     7.82072
_cell_length_b     7.82072
_cell_length_c     7.82072
_cell_angle_alpha  82.87385
_cell_angle_beta   82.87385
_cell_angle_gamma  82.87385
_cell_volume       468.10504
_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
  Nd1 Nd 0.82816 0.82816 0.82816 1.00000
  Nd2 Nd 0.17184 0.17184 0.17184 1.00000
  I1 I 0.29359 0.86489 0.57471 1.00000
  I2 I 0.86489 0.57471 0.29359 1.00000
  I3 I 0.57471 0.29359 0.86489 1.00000
  I4 I 0.70641 0.13511 0.42529 1.00000
  I5 I 0.13511 0.42529 0.70641 1.00000
  I6 I 0.42529 0.70641 0.13511 1.00000
  O1 O 0.22323 0.73181 0.42493 1.00000
  O2 O 0.73181 0.42493 0.22323 1.00000
  O3 O 0.42493 0.22323 0.73181 1.00000
  O4 O 0.77677 0.26819 0.57507 1.00000
  O5 O 0.26819 0.57507 0.77677 1.00000
  O6 O 0.57507 0.77677 0.26819 1.00000
  O7 O 0.30917 0.06804 0.42794 1.00000
  O8 O 0.06804 0.42794 0.30917 1.00000
  O9 O 0.30128 0.91185 0.06576 1.00000
  O10 O 0.06576 0.30128 0.91185 1.00000
  O11 O 0.91185 0.06576 0.30128 1.00000
  O12 O 0.69872 0.08815 0.93424 1.00000
  O13 O 0.93424 0.69872 0.08815 1.00000
  O14 O 0.08815 0.93424 0.69872 1.00000
  O15 O 0.57206 0.69083 0.93196 1.00000
  O16 O 0.93196 0.57206 0.69083 1.00000
  O17 O 0.69083 0.93196 0.57206 1.00000
  O18 O 0.42794 0.30917 0.06804 1.00000

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