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AlV(H4Pd)2

Alexandria ALEX

Alex-ID: agm007754080 · 空间群: P-1 (#2)

基础信息

化学式
AlV(H4Pd)2
Alex-ID
agm007754080
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
95.14
ų
晶胞参数 a
3.3861
Å
晶胞参数 b
5.2204
Å
晶胞参数 c
5.5806
Å
α 角
84.67
°
β 角
90.92
°
γ 角
104.38
°

组成

元素组成(原子分数)
组成信息
化学式
AlV(H4Pd)2
Al
1.00 · 8.3%
V
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2694
eV/atom
形成能
-0.0114
eV/atom
校正后总能量
-49.3040
eV
原始总能量
-49.3040
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0331
eV
费米能级态密度
1.8753
总磁矩
2.1209
μB

其他信息

原型 ID

ABC2D8_290_spg2

分解产物

VH2 AlPd2 H2

计算时间

2024-02-09 03:05:45

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: agm007754080).

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 agm007754080
data_agm007754080
_cell_length_a     3.38614
_cell_length_b     5.22041
_cell_length_c     5.58063
_cell_angle_alpha  84.67207
_cell_angle_beta   90.91788
_cell_angle_gamma  104.37718
_cell_volume       95.14430
_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 0.00000 0.00000 0.00000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  H1 H 0.63232 0.46166 0.32709 1.00000
  H2 H 0.95358 0.31866 0.07980 1.00000
  H3 H 0.36768 0.53834 0.67291 1.00000
  H4 H 0.79473 0.06594 0.60972 1.00000
  H5 H 0.20527 0.93406 0.39028 1.00000
  H6 H 0.52817 0.82179 0.11582 1.00000
  H7 H 0.47183 0.17821 0.88418 1.00000
  H8 H 0.04642 0.68134 0.92020 1.00000
  Pd1 Pd 0.66659 0.78175 0.43667 1.00000
  Pd2 Pd 0.33341 0.21825 0.56333 1.00000
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