Nd(IO3)3

Alexandria ALEX

Alex-ID: agm005289627 · 空间群: Pmmn (#59)

Alexandria Database API

基础信息

化学式

Nd(IO3)3

Alex-ID

agm005289627

元素数

位点数

空间群

Pmmn (#59)

晶系

orthorhombic

体积

422.57

Å³

晶胞参数 a

6.9178

晶胞参数 b

8.7208

晶胞参数 c

7.0044

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

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

0.3966

eV/atom

形成能

-1.0741

eV/atom

校正后总能量

-136.0186

原始总能量

-123.3774

电子结构

间接带隙

0.2459

直接带隙

0.3933

费米能级态密度

3.3327

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C9_106_spg59

分解产物

Nd(IO3)3

计算时间

2023-05-10 23:19:42.308956

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: agm005289627).

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 agm005289627
data_agm005289627
_cell_length_a     6.91777
_cell_length_b     8.72075
_cell_length_c     7.00445
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       422.56534
_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 0.48494 0.50000 0.00000 1.00000
  Nd2 Nd 0.51506 0.00000 0.50000 1.00000
  I1 I 0.97450 0.00000 0.77961 1.00000
  I2 I 0.97450 0.00000 0.22039 1.00000
  I3 I 0.02550 0.50000 0.72039 1.00000
  I4 I 0.02550 0.50000 0.27961 1.00000
  I5 I 0.47390 0.50000 0.50000 1.00000
  I6 I 0.52610 0.00000 0.00000 1.00000
  O1 O 0.62606 0.85808 0.80802 1.00000
  O2 O 0.62606 0.85808 0.19198 1.00000
  O3 O 0.62606 0.14192 0.80802 1.00000
  O4 O 0.62606 0.14192 0.19198 1.00000
  O5 O 0.37394 0.64192 0.69198 1.00000
  O6 O 0.37394 0.64192 0.30802 1.00000
  O7 O 0.37394 0.35808 0.69198 1.00000
  O8 O 0.37394 0.35808 0.30802 1.00000
  O9 O 0.13415 0.50000 0.00000 1.00000
  O10 O 0.86585 0.00000 0.50000 1.00000
  O11 O 0.03850 0.14994 0.00000 1.00000
  O12 O 0.03850 0.85006 0.00000 1.00000
  O13 O 0.96150 0.35006 0.50000 1.00000
  O14 O 0.96150 0.64994 0.50000 1.00000
  O15 O 0.77518 0.50000 0.80085 1.00000
  O16 O 0.77518 0.50000 0.19915 1.00000
  O17 O 0.22482 0.00000 0.69915 1.00000
  O18 O 0.22482 0.00000 0.30085 1.00000

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