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V3Cu2H9

Alexandria ALEX

Alex-ID: agm006192562 · 空间群: P1 (#1)

基础信息

化学式
V3Cu2H9
Alex-ID
agm006192562
元素数
3
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
94.89
ų
晶胞参数 a
4.9586
Å
晶胞参数 b
4.9292
Å
晶胞参数 c
5.3089
Å
α 角
61.38
°
β 角
117.78
°
γ 角
119.00
°

组成

元素组成(原子分数)
组成信息
化学式
V3Cu2H9
Cu
2.00 · 14.3%
V
3.00 · 21.4%
H
9.00 · 64.3%

能量与稳定性

凸包上方能量
0.1699
eV/atom
形成能
-0.0323
eV/atom
校正后总能量
-65.2861
eV
原始总能量
-65.2861
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0918
eV
费米能级态密度
4.5106
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C9_701_spg1

分解产物

CuH4 VH2 Cu

计算时间

2024-02-02 14:14:29

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: agm006192562).

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 agm006192562
data_agm006192562
_cell_length_a     4.95858
_cell_length_b     4.92918
_cell_length_c     5.30894
_cell_angle_alpha  61.37949
_cell_angle_beta   117.78414
_cell_angle_gamma  118.99889
_cell_volume       94.88752
_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
  Cu1 Cu 0.44374 0.93871 0.52026 1.00000
  Cu2 Cu 0.94662 0.44513 0.48175 1.00000
  V1 V 0.35820 0.57713 0.17657 1.00000
  V2 V 0.95430 0.95667 0.99923 1.00000
  V3 V 0.61072 0.36516 0.83371 1.00000
  H1 H 0.71051 0.63191 0.49328 1.00000
  H2 H 0.68415 0.97827 0.10490 1.00000
  H3 H 0.36276 0.99957 0.09019 1.00000
  H4 H 0.99252 0.68919 0.89815 1.00000
  H5 H 0.84651 0.02852 0.61364 1.00000
  H6 H 0.16212 0.11236 0.30821 1.00000
  H7 H 0.25592 0.34985 0.52029 1.00000
  H8 H 0.01618 0.38011 0.87023 1.00000
  H9 H 0.65576 0.54744 0.08959 1.00000
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