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VRhN

Alexandria ALEX

Alex-ID: agm002107933 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
VRhN
Alex-ID
agm002107933
元素数
3
位点数
12
空间群
Cm (#8)
晶系
monoclinic
体积
139.64
ų
晶胞参数 a
5.1337
Å
晶胞参数 b
2.8399
Å
晶胞参数 c
10.5926
Å
α 角
90.00
°
β 角
115.28
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
VRhN
V
4.00 · 33.3%
Rh
4.00 · 33.3%
N
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.2671
eV/atom
形成能
-0.6357
eV/atom
校正后总能量
-105.3187
eV
原始总能量
-105.3187
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0100
eV
费米能级态密度
8.5145
总磁矩
0.0002
μB

其他信息

原型 ID

ABC_2989_spg12

分解产物

Rh VN

计算时间

2021-11-12 11:11:56.933599

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: agm002107933).

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 agm002107933
data_agm002107933
_cell_length_a     5.13374
_cell_length_b     2.83987
_cell_length_c     10.59262
_cell_angle_alpha  90.00000
_cell_angle_beta   115.28498
_cell_angle_gamma  90.00000
_cell_volume       139.63630
_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
  V1 V 0.45307 0.00000 0.36853 1.00000
  V2 V 0.45307 0.50000 0.86853 1.00000
  V3 V 0.56246 0.00000 0.14008 1.00000
  V4 V 0.56246 0.50000 0.64008 1.00000
  Rh1 Rh 0.11458 0.00000 0.63989 1.00000
  Rh2 Rh 0.11458 0.50000 0.13989 1.00000
  Rh3 Rh 0.05348 0.00000 0.89542 1.00000
  Rh4 Rh 0.05348 0.50000 0.39542 1.00000
  N1 N 0.57527 0.00000 0.77683 1.00000
  N2 N 0.57527 0.50000 0.27683 1.00000
  N3 N 0.69838 0.00000 0.55300 1.00000
  N4 N 0.69838 0.50000 0.05300 1.00000
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