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VH2Pd3

Alexandria ALEX

Alex-ID: agm005688469 · 空间群: C2/m (#12)

基础信息

化学式
VH2Pd3
Alex-ID
agm005688469
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
127.83
ų
晶胞参数 a
2.8117
Å
晶胞参数 b
6.3645
Å
晶胞参数 c
7.4633
Å
α 角
85.30
°
β 角
79.06
°
γ 角
77.34
°

组成

元素组成(原子分数)
组成信息
化学式
VH2Pd3
V
2.00 · 16.7%
H
4.00 · 33.3%
Pd
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0523
eV/atom
形成能
-0.1729
eV/atom
校正后总能量
-64.4281
eV
原始总能量
-64.4281
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0442
eV
费米能级态密度
8.3792
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_986_spg12

分解产物

VPd3 HPd VH2

计算时间

2023-07-09 23:13:30.982015

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: agm005688469).

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 agm005688469
data_agm005688469
_cell_length_a     2.81173
_cell_length_b     6.36453
_cell_length_c     7.46332
_cell_angle_alpha  85.29975
_cell_angle_beta   79.05715
_cell_angle_gamma  77.33916
_cell_volume       127.82836
_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 0.44188 0.44449 0.67458 1.00000
  V2 V 0.55812 0.55551 0.32542 1.00000
  H1 H 0.88298 0.37548 0.85958 1.00000
  H2 H 0.11702 0.62452 0.14042 1.00000
  H3 H 0.62032 0.11124 0.64899 1.00000
  H4 H 0.37968 0.88876 0.35101 1.00000
  Pd1 Pd 0.06020 0.06716 0.81254 1.00000
  Pd2 Pd 0.93980 0.93284 0.18746 1.00000
  Pd3 Pd 0.69688 0.68202 0.92772 1.00000
  Pd4 Pd 0.30312 0.31798 0.07228 1.00000
  Pd5 Pd 0.82821 0.78773 0.55900 1.00000
  Pd6 Pd 0.17179 0.21227 0.44100 1.00000
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