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AlV(H2Ru)4

Alexandria ALEX

Alex-ID: agm006863096 · 空间群: P1 (#1)

基础信息

化学式
AlV(H2Ru)4
Alex-ID
agm006863096
元素数
4
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
116.10
ų
晶胞参数 a
4.6579
Å
晶胞参数 b
4.9950
Å
晶胞参数 c
5.7185
Å
α 角
63.79
°
β 角
85.89
°
γ 角
76.71
°

组成

元素组成(原子分数)
组成信息
化学式
AlV(H2Ru)4
Al
1.00 · 7.1%
V
1.00 · 7.1%
H
8.00 · 57.1%
Ru
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.1379
eV/atom
形成能
-0.0497
eV/atom
校正后总能量
-76.5817
eV
原始总能量
-76.5817
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0962
eV
费米能级态密度
4.6568
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4D8_729_spg1

分解产物

Al2VRu3 VH4Ru3 H2 H8Ru3

计算时间

2025-04-29 18:17:59

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: agm006863096).

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 agm006863096
data_agm006863096
_cell_length_a     4.65790
_cell_length_b     4.99505
_cell_length_c     5.71849
_cell_angle_alpha  63.78661
_cell_angle_beta   85.88818
_cell_angle_gamma  76.71456
_cell_volume       116.10305
_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
  Al1 Al 0.92755 0.02943 0.96248 1.00000
  V1 V 0.12835 0.45495 0.44133 1.00000
  H1 H 0.44182 0.22739 0.92794 1.00000
  H2 H 0.81578 0.31599 0.15184 1.00000
  H3 H 0.30714 0.77982 0.39046 1.00000
  H4 H 0.25764 0.19632 0.26629 1.00000
  H5 H 0.74726 0.80399 0.32937 1.00000
  H6 H 0.35027 0.67403 0.03780 1.00000
  H7 H 0.60795 0.27335 0.45887 1.00000
  H8 H 0.78958 0.72977 0.75222 1.00000
  Ru1 Ru 0.61914 0.53286 0.61253 1.00000
  Ru2 Ru 0.96660 0.98414 0.44721 1.00000
  Ru3 Ru 0.43592 0.00276 0.74998 1.00000
  Ru4 Ru 0.10498 0.49520 0.97170 1.00000
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