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Nd2H5Ru2

Alexandria ALEX

Alex-ID: agm006409963 · 空间群: Imma (#74)

基础信息

化学式
Nd2H5Ru2
Alex-ID
agm006409963
元素数
3
位点数
18
空间群
Imma (#74)
晶系
orthorhombic
体积
202.28
ų
晶胞参数 a
8.3160
Å
晶胞参数 b
8.3160
Å
晶胞参数 c
8.3160
Å
α 角
143.48
°
β 角
143.52
°
γ 角
52.58
°

组成

元素组成(原子分数)
组成信息
化学式
Nd2H5Ru2
Nd
4.00 · 22.2%
H
10.00 · 55.6%
Ru
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0681
eV/atom
形成能
-0.4738
eV/atom
校正后总能量
-97.1178
eV
原始总能量
-97.1178
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0109
eV
费米能级态密度
6.5970
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_1_spg46

分解产物

NdH5Ru NdH2 Ru

计算时间

2024-02-28 03:55:44.075107

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: agm006409963).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006409963
data_agm006409963
_cell_length_a     8.31600
_cell_length_b     8.31600
_cell_length_c     8.31600
_cell_angle_alpha  143.48033
_cell_angle_beta   143.51804
_cell_angle_gamma  52.57685
_cell_volume       202.27951
_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 0.13008 0.61945 0.49157 1.00000
  Nd2 Nd 0.86992 0.36149 0.48937 1.00000
  Nd3 Nd 0.62788 0.11945 0.48937 1.00000
  Nd4 Nd 0.37212 0.86149 0.49157 1.00000
  H1 H 0.25085 0.24120 0.49044 1.00000
  H2 H 0.74915 0.23959 0.99035 1.00000
  H3 H 0.25076 0.74120 0.99035 1.00000
  H4 H 0.74924 0.73959 0.49044 1.00000
  H5 H 0.13359 0.11532 0.99906 1.00000
  H6 H 0.86641 0.86547 0.98173 1.00000
  H7 H 0.61626 0.61532 0.98173 1.00000
  H8 H 0.38374 0.36547 0.99906 1.00000
  H9 H 0.00003 0.99054 0.49057 1.00000
  H10 H 0.99997 0.49054 0.99051 1.00000
  Ru1 Ru 0.00000 0.99042 0.99042 1.00000
  Ru2 Ru 0.50000 0.49042 0.99042 1.00000
  Ru3 Ru 0.26646 0.24050 0.00696 1.00000
  Ru4 Ru 0.73354 0.74050 0.97403 1.00000
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