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Nb(H3Rh2)2

Alexandria ALEX

Alex-ID: agm007337248 · 空间群: P1 (#1)

基础信息

化学式
Nb(H3Rh2)2
Alex-ID
agm007337248
元素数
3
位点数
11
空间群
P1 (#1)
晶系
triclinic
体积
94.50
ų
晶胞参数 a
5.1155
Å
晶胞参数 b
5.1862
Å
晶胞参数 c
5.2264
Å
α 角
100.30
°
β 角
98.11
°
γ 角
132.11
°

组成

元素组成(原子分数)
组成信息
化学式
Nb(H3Rh2)2
Nb
1.00 · 9.1%
H
6.00 · 54.5%
Rh
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0445
eV/atom
形成能
-0.1885
eV/atom
校正后总能量
-60.9873
eV
原始总能量
-60.9873
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.2325
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C6_721_spg8

分解产物

NbHRh3 H8Rh3 H2

计算时间

2024-03-26 06:55:05.111367

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: agm007337248).

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 agm007337248
data_agm007337248
_cell_length_a     5.11547
_cell_length_b     5.18622
_cell_length_c     5.22639
_cell_angle_alpha  100.30374
_cell_angle_beta   98.11469
_cell_angle_gamma  132.11346
_cell_volume       94.50122
_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
  Nb1 Nb 0.88389 0.37204 0.31905 1.00000
  H1 H 0.50443 0.82605 0.02533 1.00000
  H2 H 0.16764 0.13100 0.87056 1.00000
  H3 H 0.76837 0.34295 0.68962 1.00000
  H4 H 0.85999 0.00247 0.45537 1.00000
  H5 H 0.26545 0.83698 0.68175 1.00000
  H6 H 0.39436 0.52794 0.48318 1.00000
  Rh1 Rh 0.30369 0.14404 0.54048 1.00000
  Rh2 Rh 0.71734 0.98673 0.76764 1.00000
  Rh3 Rh 0.11960 0.77623 0.98989 1.00000
  Rh4 Rh 0.51523 0.55342 0.17704 1.00000
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