Nd(H4W)2

Alexandria ALEX

Alex-ID: agm090052995 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Nd(H4W)2

Alex-ID

agm090052995

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

171.48

Å³

晶胞参数 a

3.2886

晶胞参数 b

5.5997

晶胞参数 c

9.3119

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(H4W)2

2.00 · 9.1%

16.00 · 72.7%

4.00 · 18.2%

能量与稳定性

凸包上方能量

0.1713

eV/atom

形成能

-0.0667

eV/atom

校正后总能量

-114.6602

原始总能量

-114.6602

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.0924

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C8_4312_spg55

分解产物

NdH3 H2 W

计算时间

2025-05-28 05:16:36

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: agm090052995).

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 agm090052995
data_agm090052995
_cell_length_a     3.28858
_cell_length_b     5.59966
_cell_length_c     9.31195
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.47906
_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 0.49935 0.00000 0.00000 1.00000
  Nd2 Nd 0.49935 0.50000 0.50000 1.00000
  H1 H 0.49944 0.66705 0.84010 1.00000
  H2 H 0.49944 0.33295 0.15990 1.00000
  H3 H 0.49944 0.34078 0.86059 1.00000
  H4 H 0.49944 0.65922 0.13941 1.00000
  H5 H 0.49944 0.15922 0.36059 1.00000
  H6 H 0.49944 0.84078 0.63941 1.00000
  H7 H 0.49944 0.83295 0.34010 1.00000
  H8 H 0.49944 0.16705 0.65990 1.00000
  H9 H 0.99952 0.64674 0.67340 1.00000
  H10 H 0.99952 0.35326 0.32660 1.00000
  H11 H 0.99952 0.85326 0.17340 1.00000
  H12 H 0.99952 0.14674 0.82660 1.00000
  H13 H 0.99931 0.79321 0.49038 1.00000
  H14 H 0.99931 0.20679 0.50962 1.00000
  H15 H 0.99931 0.29321 0.00962 1.00000
  H16 H 0.99931 0.70679 0.99038 1.00000
  W1 W 0.99938 0.98931 0.65525 1.00000
  W2 W 0.99938 0.01069 0.34475 1.00000
  W3 W 0.99938 0.51069 0.15525 1.00000
  W4 W 0.99938 0.48931 0.84475 1.00000

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