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NdSb(H3Rh)2

Alexandria ALEX

Alex-ID: agm007865482 · 空间群: C2/c (#15)

基础信息

化学式
NdSb(H3Rh)2
Alex-ID
agm007865482
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
220.45
ų
晶胞参数 a
6.3493
Å
晶胞参数 b
6.3493
Å
晶胞参数 c
5.5120
Å
α 角
90.27
°
β 角
90.27
°
γ 角
82.80
°

组成

元素组成(原子分数)
组成信息
化学式
NdSb(H3Rh)2
Nd
2.00 · 10.0%
Sb
2.00 · 10.0%
H
12.00 · 60.0%
Rh
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1627
eV/atom
形成能
-0.3425
eV/atom
校正后总能量
-92.9220
eV
原始总能量
-92.9220
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0061
eV
费米能级态密度
2.2913
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_762_spg15

分解产物

NdH6Rh SbRh

计算时间

2024-03-05 18:37:07.076359

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: agm007865482).

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 agm007865482
data_agm007865482
_cell_length_a     6.34934
_cell_length_b     6.34934
_cell_length_c     5.51200
_cell_angle_alpha  90.27067
_cell_angle_beta   90.27067
_cell_angle_gamma  82.79792
_cell_volume       220.45385
_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 0.67629 0.32371 0.75000 1.00000
  Nd2 Nd 0.32371 0.67629 0.25000 1.00000
  Sb1 Sb 0.08151 0.91849 0.75000 1.00000
  Sb2 Sb 0.91849 0.08151 0.25000 1.00000
  H1 H 0.46694 0.03784 0.65462 1.00000
  H2 H 0.96216 0.53306 0.84538 1.00000
  H3 H 0.53306 0.96216 0.34538 1.00000
  H4 H 0.03784 0.46694 0.15462 1.00000
  H5 H 0.64236 0.84840 0.90368 1.00000
  H6 H 0.15160 0.35764 0.59632 1.00000
  H7 H 0.35764 0.15160 0.09632 1.00000
  H8 H 0.84840 0.64236 0.40368 1.00000
  H9 H 0.51442 0.65939 0.61043 1.00000
  H10 H 0.34061 0.48558 0.88957 1.00000
  H11 H 0.48558 0.34061 0.38957 1.00000
  H12 H 0.65939 0.51442 0.11043 1.00000
  Rh1 Rh 0.83679 0.68771 0.09151 1.00000
  Rh2 Rh 0.31229 0.16321 0.40849 1.00000
  Rh3 Rh 0.16321 0.31229 0.90849 1.00000
  Rh4 Rh 0.68771 0.83679 0.59151 1.00000
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