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VIn(H3Pt)2

Alexandria ALEX

Alex-ID: agm007889263 · 空间群: C2/c (#15)

基础信息

化学式
VIn(H3Pt)2
Alex-ID
agm007889263
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
199.38
ų
晶胞参数 a
5.6887
Å
晶胞参数 b
5.6887
Å
晶胞参数 c
6.6513
Å
α 角
74.61
°
β 角
74.61
°
γ 角
81.50
°

组成

元素组成(原子分数)
组成信息
化学式
VIn(H3Pt)2
V
2.00 · 10.0%
In
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.2088
eV/atom
形成能
-0.0183
eV/atom
校正后总能量
-87.3718
eV
原始总能量
-87.3718
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0392
eV
费米能级态密度
4.6557
总磁矩
4.3137
μB

其他信息

原型 ID

ABC2D6_507_spg15

分解产物

In2Pt3 H10Pt VPt2 VH2

计算时间

2024-02-08 01:29:06

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: agm007889263).

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 agm007889263
data_agm007889263
_cell_length_a     5.68869
_cell_length_b     5.68869
_cell_length_c     6.65128
_cell_angle_alpha  74.60706
_cell_angle_beta   74.60706
_cell_angle_gamma  81.49552
_cell_volume       199.38275
_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 0.93240 0.06760 0.75000 1.00000
  V2 V 0.06760 0.93240 0.25000 1.00000
  In1 In 0.38122 0.61878 0.75000 1.00000
  In2 In 0.61878 0.38122 0.25000 1.00000
  H1 H 0.66042 0.08866 0.62489 1.00000
  H2 H 0.91134 0.33958 0.87511 1.00000
  H3 H 0.33958 0.91134 0.37511 1.00000
  H4 H 0.08866 0.66042 0.12489 1.00000
  H5 H 0.26013 0.15605 0.61049 1.00000
  H6 H 0.84395 0.73987 0.88951 1.00000
  H7 H 0.73987 0.84395 0.38951 1.00000
  H8 H 0.15605 0.26013 0.11049 1.00000
  H9 H 0.62512 0.14416 0.93775 1.00000
  H10 H 0.85584 0.37488 0.56225 1.00000
  H11 H 0.37488 0.85584 0.06225 1.00000
  H12 H 0.14416 0.62512 0.43775 1.00000
  Pt1 Pt 0.08623 0.39262 0.31651 1.00000
  Pt2 Pt 0.60738 0.91377 0.18349 1.00000
  Pt3 Pt 0.91377 0.60738 0.68349 1.00000
  Pt4 Pt 0.39262 0.08623 0.81651 1.00000
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