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V2H6PdAu

Alexandria ALEX

Alex-ID: agm007408595 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
V2H6PdAu
Alex-ID
agm007408595
元素数
4
位点数
10
空间群
Cm (#8)
晶系
monoclinic
体积
79.25
ų
晶胞参数 a
5.7680
Å
晶胞参数 b
5.7680
Å
晶胞参数 c
4.8274
Å
α 角
99.85
°
β 角
99.85
°
γ 角
30.09
°

组成

元素组成（原子分数）
组成信息
化学式
V2H6PdAu
V
2.00 · 20.0%
H
6.00 · 60.0%
Pd
1.00 · 10.0%
Au
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.2224
eV/atom
形成能
0.0004
eV/atom
校正后总能量
-46.1418
eV
原始总能量
-46.1418
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0103
eV
费米能级态密度
3.3428
总磁矩
0.0388
μB

其他信息

原型 ID

ABC2D6_1192_spg1

分解产物

H2Pd2Au PdAu17 H4Pd VH2

计算时间

2024-07-09 20:18:08.468410

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: agm007408595).

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 agm007408595
data_agm007408595
_cell_length_a     5.76795
_cell_length_b     5.76795
_cell_length_c     4.82736
_cell_angle_alpha  99.85102
_cell_angle_beta   99.85102
_cell_angle_gamma  30.09354
_cell_volume       79.25441
_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 0.84472 0.84472 0.32690 1.00000
  V2 V 0.39981 0.39981 0.87788 1.00000
  H1 H 0.01053 0.01053 0.80025 1.00000
  H2 H 0.83053 0.83053 0.70755 1.00000
  H3 H 0.70569 0.23585 0.19782 1.00000
  H4 H 0.23585 0.70569 0.19782 1.00000
  H5 H 0.28448 0.28448 0.10846 1.00000
  H6 H 0.40072 0.40072 0.51169 1.00000
  Pd1 Pd 0.11804 0.11804 0.13036 1.00000
  Au1 Au 0.65299 0.65299 0.64638 1.00000
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