Nd(WO3)4

Alexandria ALEX

Alex-ID: agm006007239 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Nd(WO3)4

Alex-ID

agm006007239

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

239.86

Å³

晶胞参数 a

6.7798

晶胞参数 b

6.7799

晶胞参数 c

6.7799

α 角

109.12

β 角

110.40

γ 角

108.89

组成

元素组成（原子分数）

组成信息

化学式

Nd(WO3)4

1.00 · 5.9%

4.00 · 23.5%

12.00 · 70.6%

能量与稳定性

凸包上方能量

0.0841

eV/atom

形成能

-2.3388

eV/atom

校正后总能量

-155.8423

原始总能量

-130.0108

电子结构

间接带隙

0.0000

直接带隙

0.0669

费米能级态密度

2.9342

总磁矩

3.0049

μB

其他信息

原型 ID

AB4C12_83_spg139

分解产物

Nd2W2O9 WO2 WO3

计算时间

2023-08-07 17:01:21.295539

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: agm006007239).

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 agm006007239
data_agm006007239
_cell_length_a     6.77984
_cell_length_b     6.77987
_cell_length_c     6.77987
_cell_angle_alpha  109.11878
_cell_angle_beta   110.40462
_cell_angle_gamma  108.89453
_cell_volume       239.85615
_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 0.00000 0.50000 0.50000 1.00000
  W1 W 0.50000 0.00000 0.00000 1.00000
  W2 W 0.00000 0.50000 0.00000 1.00000
  W3 W 0.00000 0.00000 0.50000 1.00000
  W4 W 0.50000 0.50000 0.50000 1.00000
  O1 O 0.21406 0.73957 0.95362 1.00000
  O2 O 0.02727 0.74476 0.28251 1.00000
  O3 O 0.46224 0.74476 0.71749 1.00000
  O4 O 0.27015 0.04197 0.77181 1.00000
  O5 O 0.72985 0.50166 0.77182 1.00000
  O6 O 0.21406 0.26044 0.47449 1.00000
  O7 O 0.78594 0.73956 0.52551 1.00000
  O8 O 0.72985 0.95802 0.22819 1.00000
  O9 O 0.27015 0.49834 0.22818 1.00000
  O10 O 0.53776 0.25524 0.28251 1.00000
  O11 O 0.97273 0.25524 0.71749 1.00000
  O12 O 0.78594 0.26043 0.04638 1.00000

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