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VCd(H3Ru)2

Alexandria ALEX

Alex-ID: agm007707410 · 空间群: C2/c (#15)

基础信息

化学式
VCd(H3Ru)2
Alex-ID
agm007707410
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
164.52
ų
晶胞参数 a
5.6746
Å
晶胞参数 b
5.6746
Å
晶胞参数 c
5.3691
Å
α 角
78.75
°
β 角
101.25
°
γ 角
84.09
°

组成

元素组成(原子分数)
组成信息
化学式
VCd(H3Ru)2
V
2.00 · 10.0%
Cd
2.00 · 10.0%
H
12.00 · 60.0%
Ru
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1640
eV/atom
形成能
0.0369
eV/atom
校正后总能量
-95.3261
eV
原始总能量
-95.3261
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0036
eV
费米能级态密度
10.4130
总磁矩
1.3460
μB

其他信息

原型 ID

ABC2D6_13_spg15

分解产物

CdH4 VH4Ru3 VH2 Cd

计算时间

2025-05-27 05:21:52

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: agm007707410).

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 agm007707410
data_agm007707410
_cell_length_a     5.67462
_cell_length_b     5.67462
_cell_length_c     5.36911
_cell_angle_alpha  78.75361
_cell_angle_beta   101.24639
_cell_angle_gamma  84.09380
_cell_volume       164.52193
_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 0.58944 0.58944 0.75000 1.00000
  V2 V 0.41056 0.41056 0.25000 1.00000
  Cd1 Cd 0.15839 0.15839 0.75000 1.00000
  Cd2 Cd 0.84161 0.84161 0.25000 1.00000
  H1 H 0.54251 0.88087 0.86840 1.00000
  H2 H 0.88087 0.54251 0.63160 1.00000
  H3 H 0.45749 0.11913 0.13160 1.00000
  H4 H 0.11913 0.45749 0.36840 1.00000
  H5 H 0.72792 0.24080 0.90606 1.00000
  H6 H 0.24080 0.72792 0.59394 1.00000
  H7 H 0.27208 0.75920 0.09394 1.00000
  H8 H 0.75920 0.27208 0.40606 1.00000
  H9 H 0.46950 0.33326 0.60736 1.00000
  H10 H 0.33326 0.46950 0.89264 1.00000
  H11 H 0.53050 0.66674 0.39264 1.00000
  H12 H 0.66674 0.53050 0.10736 1.00000
  Ru1 Ru 0.93945 0.32611 0.16888 1.00000
  Ru2 Ru 0.32611 0.93945 0.33112 1.00000
  Ru3 Ru 0.06055 0.67389 0.83112 1.00000
  Ru4 Ru 0.67389 0.06055 0.66888 1.00000
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