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VZn(H4Pt)2

Alexandria ALEX

Alex-ID: agm007446523 · 空间群: Cm (#8)

基础信息

化学式
VZn(H4Pt)2
Alex-ID
agm007446523
元素数
4
位点数
12
空间群
Cm (#8)
晶系
monoclinic
体积
106.57
ų
晶胞参数 a
3.5629
Å
晶胞参数 b
4.7934
Å
晶胞参数 c
6.9729
Å
α 角
88.92
°
β 角
104.77
°
γ 角
111.76
°

组成

元素组成(原子分数)
组成信息
化学式
VZn(H4Pt)2
V
1.00 · 8.3%
Zn
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1447
eV/atom
形成能
-0.0567
eV/atom
校正后总能量
-49.1708
eV
原始总能量
-49.1708
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0143
eV
费米能级态密度
2.0931
总磁矩
2.5615
μB

其他信息

原型 ID

ABC2D8_339_spg12

分解产物

VPt2 H10Pt VH2 ZnPt

计算时间

2025-05-27 09:01:14

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: agm007446523).

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 agm007446523
data_agm007446523
_cell_length_a     3.56291
_cell_length_b     4.79340
_cell_length_c     6.97292
_cell_angle_alpha  88.91648
_cell_angle_beta   104.76798
_cell_angle_gamma  111.76116
_cell_volume       106.56711
_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 0.96304 0.97920 0.98814 1.00000
  Zn1 Zn 0.13544 0.92189 0.38922 1.00000
  H1 H 0.33777 0.76221 0.95377 1.00000
  H2 H 0.89201 0.66722 0.15666 1.00000
  H3 H 0.28706 0.35450 0.26100 1.00000
  H4 H 0.58409 0.17325 0.03705 1.00000
  H5 H 0.65769 0.62920 0.72807 1.00000
  H6 H 0.02587 0.28530 0.80843 1.00000
  H7 H 0.29204 0.97240 0.65583 1.00000
  H8 H 0.89910 0.31135 0.53017 1.00000
  Pt1 Pt 0.77974 0.32557 0.27527 1.00000
  Pt2 Pt 0.14615 0.61792 0.71638 1.00000
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