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NdH3Rh

Alexandria ALEX

Alex-ID: agm007709504 · 空间群: C2/c (#15)

基础信息

化学式
NdH3Rh
Alex-ID
agm007709504
元素数
3
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
227.10
ų
晶胞参数 a
6.1535
Å
晶胞参数 b
6.1535
Å
晶胞参数 c
6.5403
Å
α 角
77.43
°
β 角
77.43
°
γ 角
102.16
°

组成

元素组成(原子分数)
组成信息
化学式
NdH3Rh
Nd
4.00 · 20.0%
H
12.00 · 60.0%
Rh
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0564
eV/atom
形成能
-0.5928
eV/atom
校正后总能量
-99.2273
eV
原始总能量
-99.2273
eV

电子结构

间接带隙
0.0416
eV
直接带隙
0.0416
eV
费米能级态密度
0.8467
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_4884_spg15

分解产物

NdH3Rh

计算时间

2024-04-22 05:06:56.781488

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: agm007709504).

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 agm007709504
data_agm007709504
_cell_length_a     6.15353
_cell_length_b     6.15353
_cell_length_c     6.54026
_cell_angle_alpha  77.42532
_cell_angle_beta   77.42532
_cell_angle_gamma  102.15517
_cell_volume       227.10023
_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 0.84552 0.15448 0.25000 1.00000
  Nd2 Nd 0.15448 0.84552 0.75000 1.00000
  Nd3 Nd 0.40387 0.59613 0.25000 1.00000
  Nd4 Nd 0.59613 0.40387 0.75000 1.00000
  H1 H 0.42738 0.92871 0.38837 1.00000
  H2 H 0.07129 0.57262 0.11163 1.00000
  H3 H 0.57262 0.07129 0.61163 1.00000
  H4 H 0.92871 0.42738 0.88837 1.00000
  H5 H 0.16536 0.20404 0.48385 1.00000
  H6 H 0.79596 0.83464 0.01615 1.00000
  H7 H 0.83464 0.79596 0.51615 1.00000
  H8 H 0.20404 0.16536 0.98385 1.00000
  H9 H 0.54829 0.30626 0.12670 1.00000
  H10 H 0.69374 0.45171 0.37330 1.00000
  H11 H 0.45171 0.69374 0.87330 1.00000
  H12 H 0.30626 0.54829 0.62670 1.00000
  Rh1 Rh 0.06615 0.31916 0.69054 1.00000
  Rh2 Rh 0.68084 0.93385 0.80946 1.00000
  Rh3 Rh 0.93385 0.68084 0.30946 1.00000
  Rh4 Rh 0.31916 0.06615 0.19054 1.00000
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