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VCu4H8Pt

Alexandria ALEX

Alex-ID: agm006978094 · 空间群: P1 (#1)

基础信息

化学式
VCu4H8Pt
Alex-ID
agm006978094
元素数
4
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
115.86
ų
晶胞参数 a
6.3976
Å
晶胞参数 b
5.2870
Å
晶胞参数 c
5.5245
Å
α 角
59.41
°
β 角
69.10
°
γ 角
46.08
°

组成

元素组成(原子分数)
组成信息
化学式
VCu4H8Pt
V
1.00 · 7.1%
Cu
4.00 · 28.6%
H
8.00 · 57.1%
Pt
1.00 · 7.1%

能量与稳定性

凸包上方能量
0.1370
eV/atom
形成能
0.0320
eV/atom
校正后总能量
-57.3167
eV
原始总能量
-57.3167
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2308
eV
费米能级态密度
1.5026
总磁矩
0.9932
μB

其他信息

原型 ID

ABC4D8_268_spg1

分解产物

VCuPt2 VH2 CuH4 Cu

计算时间

2024-01-28 20:28:55.854518

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: agm006978094).

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 agm006978094
data_agm006978094
_cell_length_a     6.39757
_cell_length_b     5.28703
_cell_length_c     5.52453
_cell_angle_alpha  59.40943
_cell_angle_beta   69.10393
_cell_angle_gamma  46.07641
_cell_volume       115.85719
_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 0.56542 0.79358 0.95913 1.00000
  Cu1 Cu 0.11854 0.37443 0.14298 1.00000
  Cu2 Cu 0.52154 0.34470 0.45875 1.00000
  Cu3 Cu 0.62392 0.79376 0.42475 1.00000
  Cu4 Cu 0.06898 0.43990 0.66848 1.00000
  H1 H 0.77041 0.42157 0.80921 1.00000
  H2 H 0.37270 0.97998 0.66556 1.00000
  H3 H 0.78770 0.88952 0.70587 1.00000
  H4 H 0.80332 0.33940 0.26480 1.00000
  H5 H 0.33728 0.61302 0.07294 1.00000
  H6 H 0.79586 0.86092 0.08715 1.00000
  H7 H 0.38040 0.86936 0.29016 1.00000
  H8 H 0.35980 0.30991 0.81748 1.00000
  Pt1 Pt 0.99414 0.96994 0.13274 1.00000
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