Nd(H2Au)3

Alexandria ALEX

Alex-ID: agm007334672 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Nd(H2Au)3

Alex-ID

agm007334672

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

115.66

Å³

晶胞参数 a

5.0860

晶胞参数 b

5.0860

晶胞参数 c

5.3533

α 角

89.94

β 角

90.06

γ 角

123.36

组成

元素组成（原子分数）

组成信息

化学式

Nd(H2Au)3

1.00 · 10.0%

6.00 · 60.0%

3.00 · 30.0%

能量与稳定性

凸包上方能量

0.1518

eV/atom

形成能

-0.1447

eV/atom

校正后总能量

-35.4900

原始总能量

-35.4900

电子结构

间接带隙

0.0000

直接带隙

0.2166

费米能级态密度

1.8454

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6_426_spg191

分解产物

H6Au NdH3 Nd14Au51

计算时间

2025-04-29 23:03:48

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: agm007334672).

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 agm007334672
data_agm007334672
_cell_length_a     5.08604
_cell_length_b     5.08604
_cell_length_c     5.35332
_cell_angle_alpha  89.93563
_cell_angle_beta   90.06437
_cell_angle_gamma  123.36363
_cell_volume       115.65697
_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 0.50000 0.50000 0.50000 1.00000
  H1 H 0.99980 0.49996 0.42295 1.00000
  H2 H 0.49996 0.99980 0.57705 1.00000
  H3 H 0.00020 0.50004 0.57705 1.00000
  H4 H 0.50004 0.00020 0.42295 1.00000
  H5 H 0.99997 0.00003 0.41294 1.00000
  H6 H 0.00003 0.99997 0.58706 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.67259 0.32741 0.00024 1.00000
  Au3 Au 0.32741 0.67259 0.99976 1.00000

获取直接链接