V(H6Rh)2

Alexandria ALEX

Alex-ID: agm089909181 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

V(H6Rh)2

Alex-ID

agm089909181

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

223.04

Å³

晶胞参数 a

5.9189

晶胞参数 b

7.1307

晶胞参数 c

5.9210

α 角

88.91

β 角

64.70

γ 角

81.31

组成

元素组成（原子分数）

组成信息

化学式

V(H6Rh)2

2.00 · 6.7%

24.00 · 80.0%

4.00 · 13.3%

能量与稳定性

凸包上方能量

0.0799

eV/atom

形成能

-0.0295

eV/atom

校正后总能量

-126.2828

原始总能量

-126.2828

电子结构

间接带隙

0.0000

直接带隙

0.0751

费米能级态密度

3.0260

总磁矩

3.9885

μB

其他信息

原型 ID

AB2C12_281_spg1

分解产物

VH2 H8Rh3 H2

计算时间

2025-05-28 18:48:11

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: agm089909181).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm089909181
data_agm089909181
_cell_length_a     5.91891
_cell_length_b     7.13068
_cell_length_c     5.92096
_cell_angle_alpha  88.91055
_cell_angle_beta   64.69753
_cell_angle_gamma  81.30665
_cell_volume       223.03857
_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 0.01103 0.96235 0.08511 1.00000
  V2 V 0.61354 0.28619 0.32995 1.00000
  H1 H 0.39541 0.12951 0.26505 1.00000
  H2 H 0.59505 0.09206 0.53995 1.00000
  H3 H 0.59395 0.63424 0.80273 1.00000
  H4 H 0.27940 0.91014 0.18343 1.00000
  H5 H 0.75129 0.82759 0.08586 1.00000
  H6 H 0.35616 0.41073 0.65011 1.00000
  H7 H 0.35058 0.40543 0.23937 1.00000
  H8 H 0.50376 0.56952 0.35417 1.00000
  H9 H 0.94299 0.78626 0.33738 1.00000
  H10 H 0.10981 0.16164 0.60438 1.00000
  H11 H 0.89912 0.12094 0.37847 1.00000
  H12 H 0.58721 0.77543 0.48688 1.00000
  H13 H 0.83388 0.43690 0.41012 1.00000
  H14 H 0.16339 0.72123 0.56200 1.00000
  H15 H 0.98179 0.40944 0.61717 1.00000
  H16 H 0.09727 0.64517 0.97732 1.00000
  H17 H 0.83949 0.18168 0.96609 1.00000
  H18 H 0.45441 0.15460 0.62778 1.00000
  H19 H 0.25823 0.89291 0.76005 1.00000
  H20 H 0.67095 0.05265 0.19821 1.00000
  H21 H 0.32931 0.84268 0.05944 1.00000
  H22 H 0.23357 0.19444 0.00946 1.00000
  H23 H 0.78062 0.46684 0.03437 1.00000
  H24 H 0.51476 0.54969 0.86822 1.00000
  Rh1 Rh 0.81263 0.63499 0.22782 1.00000
  Rh2 Rh 0.34885 0.65874 0.68347 1.00000
  Rh3 Rh 0.06676 0.31764 0.83683 1.00000
  Rh4 Rh 0.12479 0.26838 0.31880 1.00000

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